 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:23:16
 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  0.644-  17 1.09  29 1.16
   2  0.500  0.500  0.544-  15 1.09  35 1.16
   3  0.000  0.000  0.494-  16 1.09  30 1.16
   4  0.500  0.500  0.494-  19 1.09  27 1.16
   5  0.000  0.000  0.544-  13 1.09  28 1.16
   6  0.000  0.000  0.594-  23 1.09  25 1.16
   7  0.500  0.500  0.644-  22 1.09  36 1.16
   8  0.000  0.000  0.443-  20 1.09  32 1.16
   9  0.500  0.500  0.594-  14 1.09  26 1.16
  10  0.000  0.000  0.393-  18 1.09  34 1.16
  11  0.500  0.500  0.393-  21 1.09  33 1.16
  12  0.500  0.500  0.443-  24 1.09  31 1.16
  13  0.000  0.000  0.557-   5 1.09
  14  0.500  0.500  0.607-   9 1.09
  15  0.500  0.500  0.557-   2 1.09
  16  0.000  0.000  0.506-   3 1.09
  17  0.000  0.000  0.657-   1 1.09
  18  0.000  0.000  0.406-  10 1.09
  19  0.500  0.500  0.506-   4 1.09
  20  0.000  0.000  0.456-   8 1.09
  21  0.500  0.500  0.406-  11 1.09
  22  0.500  0.500  0.657-   7 1.09
  23  0.000  0.000  0.607-   6 1.09
  24  0.500  0.500  0.456-  12 1.09
  25  0.000  0.000  0.580-   6 1.16
  26  0.500  0.500  0.580-   9 1.16
  27  0.500  0.500  0.480-   4 1.16
  28  0.000  0.000  0.530-   5 1.16
  29  0.000  0.000  0.630-   1 1.16
  30  0.000  0.000  0.480-   3 1.16
  31  0.500  0.500  0.430-  12 1.16
  32  0.000  0.000  0.430-   8 1.16
  33  0.500  0.500  0.380-  11 1.16
  34  0.000  0.000  0.380-  10 1.16
  35  0.500  0.500  0.530-   2 1.16
  36  0.500  0.500  0.630-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =     9.9768383314
 COS(beta)  =    -0.0470914827
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.7467557543,   0.0000000000, -58.2633693361)


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  =     9.9768383314
 COS(beta)  =    -0.0470914827
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   2.7467557543,  -0.0000000000,  58.2633693361)
 
   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  =     9.9768383314
 COS(beta)  =    -0.0470914827
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   2.7467557543,  -0.0000000000,  58.2633693361)
 
   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 :     810.1163

  direct lattice vectors                    reciprocal lattice vectors
    -2.923174542  2.378302264  0.000000000    -0.171046919  0.210234001  0.008063799
    -2.923174542 -2.378302264  0.000000000    -0.171046919 -0.210234001  0.008063799
     2.746755754 -0.000000000 58.263369336     0.000000000  0.000000000  0.017163443

  length of vectors
     3.768457384  3.768457384 58.328079632     0.271146471  0.271146471  0.017163443

  position of ions in fractional coordinates (direct lattice)
     0.082273905  0.082273905  0.643843082
     0.980168400  0.980168400  0.543651673
     0.429115647  0.429115647  0.493555968
     0.531221153  0.531221153  0.593747378
     0.878062895  0.878062895  0.443460263
     0.327010142  0.327010142  0.393364558
     0.121937105  0.121937105  0.556539737
     0.672989858  0.672989858  0.606635442
     0.570884353  0.570884353  0.506444032
     0.224042610  0.224042610  0.656731146
     0.468778847  0.468778847  0.406252622
     0.019831600  0.019831600  0.456348327
     0.380692409  0.380692409  0.580062946
     0.278586904  0.278586904  0.479871537
     0.829639656  0.829639656  0.529967241
     0.931745161  0.931745161  0.630158651
     0.727534151  0.727534151  0.429775832
     0.176481399  0.176481399  0.379680127

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           5
                 3           3
                 4           6
                 5           8
                 6          10
                 7          13
                 8          23
                 9          16
                10          17
                11          18
                12          20
                13          25
                14          30
                15          28
                16          29
                17          32
                18          34

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

 
 
 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  0.017163443     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.017163443

  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=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   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=  18571
   dimension x,y,z NGX =    60 NGY =   48 NGZ =  840
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 1680
   support grid    NGXF=   120 NGYF=   96 NGZF= 1680
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.48 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 32.95 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 11.64207.34*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 =     120.0000    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 =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      45.01       303.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.687505  1.299197  6.430980  0.472664
  Thomas-Fermi vector in A             =   1.768039
 
 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           20
 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 :     1620.23
      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
   -61.563084161  0.000000000 58.263369336     0.000000000  0.000000000  0.017163443

  length of vectors
     5.846349083  4.756604528 84.762217631     0.248841019  0.210234001  0.017163443


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1620.23
      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
   -61.563084161  0.000000000 58.263369336     0.000000000  0.000000000  0.017163443

  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  0.64384308
   0.50000000  0.50000000  0.54365167
   0.00000000  0.00000000  0.49355597
   0.50000000  0.50000000  0.49355597
   0.00000000  0.00000000  0.54365167
   0.00000000  0.00000000  0.59374738
   0.50000000  0.50000000  0.64384308
   0.00000000  0.00000000  0.44346026
   0.50000000  0.50000000  0.59374738
   0.00000000  0.00000000  0.39336456
   0.50000000  0.50000000  0.39336456
   0.50000000  0.50000000  0.44346026
   0.00000000  0.00000000  0.55653974
   0.50000000  0.50000000  0.60663544
   0.50000000  0.50000000  0.55653974
   0.00000000  0.00000000  0.50644403
   0.00000000  0.00000000  0.65673115
   0.00000000  0.00000000  0.40625262
   0.50000000  0.50000000  0.50644403
   0.00000000  0.00000000  0.45634833
   0.50000000  0.50000000  0.40625262
   0.50000000  0.50000000  0.65673115
   0.00000000  0.00000000  0.60663544
   0.50000000  0.50000000  0.45634833
   0.00000000  0.00000000  0.58006295
   0.50000000  0.50000000  0.58006295
   0.50000000  0.50000000  0.47987154
   0.00000000  0.00000000  0.52996724
   0.00000000  0.00000000  0.63015865
   0.00000000  0.00000000  0.47987154
   0.50000000  0.50000000  0.42977583
   0.00000000  0.00000000  0.42977583
   0.50000000  0.50000000  0.37968013
   0.00000000  0.00000000  0.37968013
   0.50000000  0.50000000  0.52996724
   0.50000000  0.50000000  0.63015865
 
 position of ions in cartesian coordinates  (Angst):
 -39.63696586  0.00000000 37.51246730
 -30.54569914  2.37830226 31.67497820
 -30.38482759  0.00000000 28.75623365
 -27.46165305  2.37830226 28.75623365
 -33.46887368  0.00000000 31.67497820
 -36.55291977  0.00000000 34.59372275
 -36.71379132  2.37830226 37.51246730
 -27.30078150  0.00000000 25.83748910
 -33.62974523  2.37830226 34.59372275
 -24.21673541  0.00000000 22.91874455
 -21.29356087  2.37830226 22.91874455
 -24.37760696  2.37830226 25.83748910
 -34.26230266  0.00000000 32.42588024
 -34.42317420  2.37830226 35.34462479
 -31.33912812  2.37830226 32.42588024
 -31.17825657  0.00000000 29.50713569
 -40.43039484  0.00000000 38.26336934
 -25.01016439  0.00000000 23.66964659
 -28.25508203  2.37830226 29.50713569
 -28.09421048  0.00000000 26.58839114
 -22.08698985  2.37830226 23.66964659
 -37.50722029  2.37830226 38.26336934
 -37.34634875  0.00000000 35.34462479
 -25.17103594  2.37830226 26.58839114
 -35.71046398  0.00000000 33.79642168
 -32.78728944  2.37830226 33.79642168
 -26.61919726  2.37830226 27.95893258
 -32.62641789  0.00000000 30.87767713
 -38.79451007  0.00000000 36.71516623
 -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
 -29.70324335  2.37830226 30.87767713
 -35.87133553  2.37830226 36.71516623
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   99513
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:   99474
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   99297
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   99429
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:   99353
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   99330
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:   99220
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:   99266
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:   99319

 maximum and minimum number of plane-waves per node :     24914    24786

 maximum number of plane-waves:     99513
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  207
   IXMIN=  -14   IYMIN=  -12   IZMIN= -207


 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   326456. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      57305. kBytes
   fftplans  :      60457. kBytes
   grid      :     106852. kBytes
   one-center:         27. kBytes
   wavefun   :      71815. kBytes
 
     INWAV:  cpu time      3.3199: real time      3.3477
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =415
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 276805 points

 initial charge density was supplied:
 number of electron     120.0000002 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1450 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.151
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 2x 1x17

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.8863: real time      0.8921
    SETDIJ:  cpu time      0.0090: real time      0.0092
     EDDAV:  cpu time     21.2223: real time     21.4022
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      1.8938: real time      1.9069
    MIXING:  cpu time      0.0309: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time     24.0446: real time     24.2439

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2366747E+03  (-0.2552137E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5026370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988317      0.000000     -0.935345 electrons x Angstroem
 Tr[quadrupol]      -797.779832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157944 eV
 added-field ion interaction         20.173194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25608E-01    rms(broyden)= 0.25608E-01
  rms(prec ) = 0.34391E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.58471586
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.10329347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11966646
  PAW double counting   =     10798.79859483   -10823.67687301
  entropy T*S    EENTRO =        -0.00356741
  eigenvalues    EBANDS =     -1537.36031371
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67466675 eV

  energy without entropy =     -236.67109934  energy(sigma->0) =     -236.67288304


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




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


    POTLOK:  cpu time      0.8802: real time      0.8862
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     22.0370: real time     22.2223
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8522: real time      1.8730
    MIXING:  cpu time      0.0295: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time     24.8068: real time     25.0192

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3167657E-01  (-0.1653265E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5250600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.975809      0.000000     -0.923507 electrons x Angstroem
 Tr[quadrupol]      -797.700857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153972 eV
 added-field ion interaction         19.917880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99381E-01    rms(broyden)= 0.99380E-01
  rms(prec ) = 0.12679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1947
  0.1947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.33337374
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113594.81861109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06862525
  PAW double counting   =     10795.56339103   -10820.43725188
  entropy T*S    EENTRO =        -0.00157267
  eigenvalues    EBANDS =     -1538.38070139
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.70634332 eV

  energy without entropy =     -236.70477065  energy(sigma->0) =     -236.70555699


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




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


    POTLOK:  cpu time      0.8764: real time      0.8835
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time     22.6975: real time     22.9032
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8770: real time      1.8932
    MIXING:  cpu time      0.0299: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time     25.4951: real time     25.7242

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3331788E-01  (-0.3324285E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5115729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.984750      0.000000     -0.931968 electrons x Angstroem
 Tr[quadrupol]      -797.758544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156806 eV
 added-field ion interaction         20.100376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26687E-01    rms(broyden)= 0.26687E-01
  rms(prec ) = 0.34351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8746
  1.4748  0.2744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.51303517
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113595.89431918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11395241
  PAW double counting   =     10798.22695438   -10823.10525955
  entropy T*S    EENTRO =        -0.00401105
  eigenvalues    EBANDS =     -1537.48978133
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67302544 eV

  energy without entropy =     -236.66901439  energy(sigma->0) =     -236.67101992


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




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


    POTLOK:  cpu time      0.8778: real time      0.8837
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     22.7206: real time     22.9195
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8812: real time      1.8970
    MIXING:  cpu time      0.0305: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time     25.5170: real time     25.7380

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2420351E-02  (-0.2049045E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5016629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988449      0.000000     -0.935470 electrons x Angstroem
 Tr[quadrupol]      -797.778115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157987 eV
 added-field ion interaction         20.175891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29596E-01    rms(broyden)= 0.29596E-01
  rms(prec ) = 0.38670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  1.5435  0.3632  0.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.58737058
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.18880661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12602300
  PAW double counting   =     10798.82870060   -10823.70748325
  entropy T*S    EENTRO =        -0.00383623
  eigenvalues    EBANDS =     -1537.28381758
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67544579 eV

  energy without entropy =     -236.67160956  energy(sigma->0) =     -236.67352767


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




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


    POTLOK:  cpu time      0.8783: real time      0.8836
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     21.8746: real time     22.0698
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8704: real time      1.8875
    MIXING:  cpu time      0.0332: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     24.6646: real time     24.8826

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2625641E-02  (-0.1608174E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5049854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.986242      0.000000     -0.933381 electrons x Angstroem
 Tr[quadrupol]      -797.766996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157282 eV
 added-field ion interaction         20.130841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11555E-01    rms(broyden)= 0.11555E-01
  rms(prec ) = 0.15764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8451
  1.9830  0.3382  0.5296  0.5296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.54302510
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.04154142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11967424
  PAW double counting   =     10798.49079122   -10823.36922577
  entropy T*S    EENTRO =        -0.00410074
  eigenvalues    EBANDS =     -1537.37784647
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67282015 eV

  energy without entropy =     -236.66871941  energy(sigma->0) =     -236.67076978


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




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


    POTLOK:  cpu time      0.8840: real time      0.8902
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     21.1813: real time     21.3819
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8637: real time      1.8806
    MIXING:  cpu time      0.0321: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     23.9666: real time     24.1910

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2619113E-03  (-0.2946990E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5067340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985480      0.000000     -0.932659 electrons x Angstroem
 Tr[quadrupol]      -797.761863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157039 eV
 added-field ion interaction         20.115275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13712E-02    rms(broyden)= 0.13709E-02
  rms(prec ) = 0.17750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7274
  2.0175  0.5278  0.5278  0.3513  0.2125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.52770180
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.00492797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11933082
  PAW double counting   =     10798.48800630   -10823.36662411
  entropy T*S    EENTRO =        -0.00420929
  eigenvalues    EBANDS =     -1537.39823948
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67255824 eV

  energy without entropy =     -236.66834895  energy(sigma->0) =     -236.67045359


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




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


    POTLOK:  cpu time      0.8781: real time      0.8850
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     20.4811: real time     20.6724
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8741: real time      1.8881
    MIXING:  cpu time      0.0342: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time     23.2735: real time     23.4859

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.2494935E-04  (-0.8398981E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5073098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985260      0.000000     -0.932451 electrons x Angstroem
 Tr[quadrupol]      -797.760391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156969 eV
 added-field ion interaction         20.110785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18168E-02    rms(broyden)= 0.18168E-02
  rms(prec ) = 0.23298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9113
  1.8991  1.0959  1.0959  0.3335  0.5216  0.5216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.52328265
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113595.99476729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11919641
  PAW double counting   =     10798.57707047   -10823.45567198
  entropy T*S    EENTRO =        -0.00421721
  eigenvalues    EBANDS =     -1537.40383002
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67253329 eV

  energy without entropy =     -236.66831607  energy(sigma->0) =     -236.67042468


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




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


    POTLOK:  cpu time      0.8792: real time      0.8848
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     17.9386: real time     18.2022
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8656: real time      1.8810
    MIXING:  cpu time      0.0331: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     20.7233: real time     21.0080

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2570421E-04  (-0.2172007E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5065009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985434      0.000000     -0.932615 electrons x Angstroem
 Tr[quadrupol]      -797.761229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157024 eV
 added-field ion interaction         20.114331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27003E-02    rms(broyden)= 0.27003E-02
  rms(prec ) = 0.37321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9547
  1.7030  1.4768  1.4768  0.3343  0.5285  0.5285  0.6351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.52677250
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.01614820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12022911
  PAW double counting   =     10798.74499657   -10823.62359023
  entropy T*S    EENTRO =        -0.00420632
  eigenvalues    EBANDS =     -1537.38701612
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67255899 eV

  energy without entropy =     -236.66835267  energy(sigma->0) =     -236.67045583


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




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


    POTLOK:  cpu time      0.8806: real time      0.8888
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     15.6679: real time     15.8216
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8744: real time      1.8894
    MIXING:  cpu time      0.0324: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     18.4602: real time     18.6372

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.2163120E-04  (-0.7243565E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5067226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985298      0.000000     -0.932487 electrons x Angstroem
 Tr[quadrupol]      -797.760070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156981 eV
 added-field ion interaction         20.111569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14657E-02    rms(broyden)= 0.14657E-02
  rms(prec ) = 0.20063E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0474
  2.0593  2.0593  1.5002  0.3344  0.5326  0.5326  0.6805  0.6805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.52405350
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.01028614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12028102
  PAW double counting   =     10798.77271690   -10823.65126584
  entropy T*S    EENTRO =        -0.00421289
  eigenvalues    EBANDS =     -1537.39022760
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67253736 eV

  energy without entropy =     -236.66832447  energy(sigma->0) =     -236.67043092


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




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.8791: real time      0.8852
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     15.0109: real time     15.1462
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8599: real time      1.8774
    MIXING:  cpu time      0.0327: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     17.7898: real time     17.9490

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.2244862E-04  (-0.4213498E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5070278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985118      0.000000     -0.932316 electrons x Angstroem
 Tr[quadrupol]      -797.758544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156923 eV
 added-field ion interaction         20.107881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25211E-03    rms(broyden)= 0.25207E-03
  rms(prec ) = 0.32425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0742
  2.3220  2.3220  1.2750  0.3343  0.8088  0.8088  0.7217  0.5378  0.5378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.52042368
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.00579822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12047397
  PAW double counting   =     10798.84066333   -10823.71917454
  entropy T*S    EENTRO =        -0.00421795
  eigenvalues    EBANDS =     -1537.39128889
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67251491 eV

  energy without entropy =     -236.66829697  energy(sigma->0) =     -236.67040594


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.8798: real time      0.8868
    SETDIJ:  cpu time      0.0055: real time      0.0058
     EDDAV:  cpu time     15.8178: real time     15.9624
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     16.7036: real time     16.8554

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.3405912E-06  (-0.3330309E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5070278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985111      0.000000     -0.932310 electrons x Angstroem
 Tr[quadrupol]      -797.758380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156921 eV
 added-field ion interaction         20.107749 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.52029371
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.00780166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12058744
  PAW double counting   =     10798.85363488   -10823.73215754
  entropy T*S    EENTRO =        -0.00421673
  eigenvalues    EBANDS =     -1537.38925836
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67251457 eV

  energy without entropy =     -236.66829784  energy(sigma->0) =     -236.67040621


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




 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 -63.6118       2 -60.7713       3 -59.4193       4 -59.4193       5 -60.7713
       6 -62.1259       7 -63.6118       8 -58.0690       9 -62.1259      10 -56.8104
      11 -56.8104      12 -58.0690      13 -44.7741      14 -46.1309      15 -44.7741
      16 -43.4220      17 -47.7637      18 -40.7074      19 -43.4220      20 -42.0711
      21 -40.7074      22 -47.7637      23 -46.1309      24 -42.0711      25 -75.7076
      26 -75.7076      27 -73.0018      28 -74.3537      29 -77.0931      30 -73.0018
      31 -71.6532      32 -71.6532      33 -70.3977      34 -70.3977      35 -74.3537
      36 -77.0931
 
 
 
 E-fermi :  -4.9969     XC(G=0):  -2.5311     alpha+bet : -1.4240

 Fermi energy:        -4.9968909630

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3193      2.00000
      2     -26.1867      2.00000
      3     -24.9114      2.00000
      4     -24.7805      2.00000
      5     -23.5575      2.00000
      6     -23.4267      2.00000
      7     -22.2056      2.00000
      8     -22.0748      2.00000
      9     -20.8550      2.00000
     10     -20.7242      2.00000
     11     -19.5715      2.00000
     12     -19.4552      2.00000
     13     -17.9891      2.00000
     14     -17.9775      2.00000
     15     -16.6409      2.00000
     16     -16.5775      2.00000
     17     -15.2865      2.00000
     18     -15.2229      2.00000
     19     -13.9344      2.00000
     20     -13.8710      2.00000
     21     -12.7074      2.00000
     22     -12.5832      2.00000
     23     -12.5725      2.00000
     24     -12.5194      2.00000
     25     -12.4876      2.00000
     26     -12.3512      2.00000
     27     -12.0015      2.00000
     28     -11.8976      2.00000
     29     -11.2782      2.00000
     30     -11.2088      2.00000
     31     -11.1282      2.00000
     32     -11.1266      2.00000
     33     -11.0650      2.00000
     34     -10.9153      2.00000
     35     -10.5641      2.00000
     36     -10.4705      2.00000
     37      -9.9228      2.00000
     38      -9.7728      2.00000
     39      -9.7105      2.00000
     40      -9.5584      2.00000
     41      -9.2094      2.00000
     42      -9.1165      2.00000
     43      -8.5706      2.00000
     44      -8.4208      2.00000
     45      -8.3587      2.00000
     46      -8.2063      2.00000
     47      -7.8574      2.00000
     48      -7.7645      2.00000
     49      -7.2033      2.00000
     50      -7.0688      2.00000
     51      -6.9991      2.00000
     52      -6.8468      2.00000
     53      -6.5048      2.00000
     54      -6.4136      2.00000
     55      -5.6850      2.00000
     56      -5.6233      2.00000
     57      -5.4714      2.00000
     58      -5.1453      2.00000
     59      -5.1432      2.00000
     60      -5.0900      2.00000
     61      -5.0168      1.84032
     62      -4.6299      0.00000
     63      -4.4460      0.00000
     64      -4.2806      0.00000
     65      -4.1504      0.00000
     66      -3.8830      0.00000
     67      -3.6259      0.00000
     68      -3.2257      0.00000
     69      -3.0586      0.00000
     70      -3.0270      0.00000
     71      -2.7536      0.00000
     72      -2.4905      0.00000
     73      -2.4505      0.00000
     74      -2.2653      0.00000
     75      -1.8179      0.00000
     76      -1.6731      0.00000
     77      -1.6671      0.00000
     78      -1.3184      0.00000
     79      -1.0044      0.00000
     80      -0.8879      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.3067      2.00000
      2     -26.1994      2.00000
      3     -24.8990      2.00000
      4     -24.7931      2.00000
      5     -23.5452      2.00000
      6     -23.4394      2.00000
      7     -22.1932      2.00000
      8     -22.0874      2.00000
      9     -20.8427      2.00000
     10     -20.7369      2.00000
     11     -19.5606      2.00000
     12     -19.4666      2.00000
     13     -17.9890      2.00000
     14     -17.9793      2.00000
     15     -16.6348      2.00000
     16     -16.5835      2.00000
     17     -15.2810      2.00000
     18     -15.2291      2.00000
     19     -13.9290      2.00000
     20     -13.8773      2.00000
     21     -12.7087      2.00000
     22     -12.5779      2.00000
     23     -12.5269      2.00000
     24     -12.5256      2.00000
     25     -12.5149      2.00000
     26     -12.3029      2.00000
     27     -12.0238      2.00000
     28     -11.9702      2.00000
     29     -11.2647      2.00000
     30     -11.2010      2.00000
     31     -11.1335      2.00000
     32     -11.0872      2.00000
     33     -11.0721      2.00000
     34     -10.8798      2.00000
     35     -10.6012      2.00000
     36     -10.5414      2.00000
     37      -9.9083      2.00000
     38      -9.7323      2.00000
     39      -9.7169      2.00000
     40      -9.5237      2.00000
     41      -9.2460      2.00000
     42      -9.1872      2.00000
     43      -8.5562      2.00000
     44      -8.3805      2.00000
     45      -8.3649      2.00000
     46      -8.1717      2.00000
     47      -7.8940      2.00000
     48      -7.8352      2.00000
     49      -7.1903      2.00000
     50      -7.0221      2.00000
     51      -7.0130      2.00000
     52      -6.8129      2.00000
     53      -6.5411      2.00000
     54      -6.4842      2.00000
     55      -5.6640      2.00000
     56      -5.5713      2.00000
     57      -5.4856      2.00000
     58      -5.1404      2.00000
     59      -5.1000      2.00000
     60      -5.0816      2.00000
     61      -5.0158      1.81993
     62      -4.5649      0.00000
     63      -4.3624      0.00000
     64      -4.1194      0.00000
     65      -3.9747      0.00000
     66      -3.9086      0.00000
     67      -3.4621      0.00000
     68      -3.1078      0.00000
     69      -2.9397      0.00000
     70      -2.9339      0.00000
     71      -2.8729      0.00000
     72      -2.5738      0.00000
     73      -2.3648      0.00000
     74      -2.3170      0.00000
     75      -1.7479      0.00000
     76      -1.5870      0.00000
     77      -1.5793      0.00000
     78      -1.3705      0.00000
     79      -1.3332      0.00000
     80      -1.2330      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2736      2.00000
      2     -26.2326      2.00000
      3     -24.8665      2.00000
      4     -24.8261      2.00000
      5     -23.5127      2.00000
      6     -23.4723      2.00000
      7     -22.1607      2.00000
      8     -22.1203      2.00000
      9     -20.8102      2.00000
     10     -20.7698      2.00000
     11     -19.5319      2.00000
     12     -19.4959      2.00000
     13     -17.9875      2.00000
     14     -17.9836      2.00000
     15     -16.6188      2.00000
     16     -16.5992      2.00000
     17     -15.2657      2.00000
     18     -15.2457      2.00000
     19     -13.9138      2.00000
     20     -13.8938      2.00000
     21     -12.6842      2.00000
     22     -12.6134      2.00000
     23     -12.5618      2.00000
     24     -12.5420      2.00000
     25     -12.3581      2.00000
     26     -12.1963      2.00000
     27     -12.1508      2.00000
     28     -12.0914      2.00000
     29     -11.2197      2.00000
     30     -11.1807      2.00000
     31     -11.1530      2.00000
     32     -11.1476      2.00000
     33     -10.9195      2.00000
     34     -10.7925      2.00000
     35     -10.7175      2.00000
     36     -10.6894      2.00000
     37      -9.8614      2.00000
     38      -9.7915      2.00000
     39      -9.5645      2.00000
     40      -9.4378      2.00000
     41      -9.3630      2.00000
     42      -9.3346      2.00000
     43      -8.5095      2.00000
     44      -8.4398      2.00000
     45      -8.2125      2.00000
     46      -8.0858      2.00000
     47      -8.0110      2.00000
     48      -7.9826      2.00000
     49      -7.1473      2.00000
     50      -7.0813      2.00000
     51      -6.8609      2.00000
     52      -6.7290      2.00000
     53      -6.6597      2.00000
     54      -6.6282      2.00000
     55      -5.6071      2.00000
     56      -5.5357      2.00000
     57      -5.4299      2.00000
     58      -5.2435      2.00000
     59      -5.1292      2.00000
     60      -5.1163      2.00000
     61      -4.7118      0.00000
     62      -4.5053      0.00000
     63      -4.1742      0.00000
     64      -4.0019      0.00000
     65      -3.7273      0.00000
     66      -3.4480      0.00000
     67      -3.3091      0.00000
     68      -3.0274      0.00000
     69      -2.8594      0.00000
     70      -2.7100      0.00000
     71      -2.7049      0.00000
     72      -2.5689      0.00000
     73      -2.5564      0.00000
     74      -2.4739      0.00000
     75      -2.2197      0.00000
     76      -1.9978      0.00000
     77      -1.8639      0.00000
     78      -1.5322      0.00000
     79      -1.3874      0.00000
     80      -1.3533      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3049      2.00000
      2     -26.1976      2.00000
      3     -24.8974      2.00000
      4     -24.7915      2.00000
      5     -23.5436      2.00000
      6     -23.4377      2.00000
      7     -22.1916      2.00000
      8     -22.0857      2.00000
      9     -20.8411      2.00000
     10     -20.7352      2.00000
     11     -19.5595      2.00000
     12     -19.4654      2.00000
     13     -17.9823      2.00000
     14     -17.9734      2.00000
     15     -16.6334      2.00000
     16     -16.5814      2.00000
     17     -15.2792      2.00000
     18     -15.2273      2.00000
     19     -13.9272      2.00000
     20     -13.8755      2.00000
     21     -12.7559      2.00000
     22     -12.5762      2.00000
     23     -12.5377      2.00000
     24     -12.5239      2.00000
     25     -12.4852      2.00000
     26     -12.3372      2.00000
     27     -12.0727      2.00000
     28     -11.9608      2.00000
     29     -11.2790      2.00000
     30     -11.2011      2.00000
     31     -11.1342      2.00000
     32     -11.0957      2.00000
     33     -11.0660      2.00000
     34     -10.9068      2.00000
     35     -10.6352      2.00000
     36     -10.5344      2.00000
     37      -9.9192      2.00000
     38      -9.7407      2.00000
     39      -9.7108      2.00000
     40      -9.5516      2.00000
     41      -9.2800      2.00000
     42      -9.1800      2.00000
     43      -8.5671      2.00000
     44      -8.3890      2.00000
     45      -8.3587      2.00000
     46      -8.1996      2.00000
     47      -7.9280      2.00000
     48      -7.8279      2.00000
     49      -7.2019      2.00000
     50      -7.0294      2.00000
     51      -7.0062      2.00000
     52      -6.8402      2.00000
     53      -6.5749      2.00000
     54      -6.4771      2.00000
     55      -5.6952      2.00000
     56      -5.5501      2.00000
     57      -5.4956      2.00000
     58      -5.1647      2.00000
     59      -5.1415      2.00000
     60      -5.0264      1.96314
     61      -5.0002      1.18638
     62      -4.5174      0.00000
     63      -4.4589      0.00000
     64      -4.0561      0.00000
     65      -4.0539      0.00000
     66      -3.8847      0.00000
     67      -3.3608      0.00000
     68      -3.0665      0.00000
     69      -2.9843      0.00000
     70      -2.8684      0.00000
     71      -2.6876      0.00000
     72      -2.4649      0.00000
     73      -2.4074      0.00000
     74      -2.2308      0.00000
     75      -1.7301      0.00000
     76      -1.6257      0.00000
     77      -1.4212      0.00000
     78      -1.3062      0.00000
     79      -1.0357      0.00000
     80      -0.9603      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.2946      2.00000
      2     -26.2078      2.00000
      3     -24.8873      2.00000
      4     -24.8016      2.00000
      5     -23.5335      2.00000
      6     -23.4478      2.00000
      7     -22.1815      2.00000
      8     -22.0959      2.00000
      9     -20.8310      2.00000
     10     -20.7453      2.00000
     11     -19.5506      2.00000
     12     -19.4745      2.00000
     13     -17.9841      2.00000
     14     -17.9766      2.00000
     15     -16.6286      2.00000
     16     -16.5865      2.00000
     17     -15.2749      2.00000
     18     -15.2324      2.00000
     19     -13.9229      2.00000
     20     -13.8805      2.00000
     21     -12.7233      2.00000
     22     -12.5754      2.00000
     23     -12.5674      2.00000
     24     -12.5439      2.00000
     25     -12.5288      2.00000
     26     -12.2185      2.00000
     27     -12.1836      2.00000
     28     -11.9139      2.00000
     29     -11.2707      2.00000
     30     -11.1940      2.00000
     31     -11.1388      2.00000
     32     -11.1167      2.00000
     33     -11.0795      2.00000
     34     -10.8101      2.00000
     35     -10.7599      2.00000
     36     -10.4851      2.00000
     37      -9.9142      2.00000
     38      -9.7609      2.00000
     39      -9.7213      2.00000
     40      -9.4555      2.00000
     41      -9.4044      2.00000
     42      -9.1309      2.00000
     43      -8.5621      2.00000
     44      -8.4091      2.00000
     45      -8.3692      2.00000
     46      -8.1035      2.00000
     47      -8.0524      2.00000
     48      -7.7789      2.00000
     49      -7.1996      2.00000
     50      -7.0506      2.00000
     51      -7.0117      2.00000
     52      -6.7476      2.00000
     53      -6.6991      2.00000
     54      -6.4274      2.00000
     55      -5.7193      2.00000
     56      -5.5312      2.00000
     57      -5.4723      2.00000
     58      -5.2041      2.00000
     59      -5.1300      2.00000
     60      -5.0173      1.85109
     61      -4.9284      0.00000
     62      -4.4803      0.00000
     63      -4.4240      0.00000
     64      -4.1191      0.00000
     65      -3.8780      0.00000
     66      -3.7089      0.00000
     67      -3.2081      0.00000
     68      -3.1039      0.00000
     69      -2.8211      0.00000
     70      -2.7322      0.00000
     71      -2.7116      0.00000
     72      -2.6367      0.00000
     73      -2.3976      0.00000
     74      -2.1052      0.00000
     75      -1.7810      0.00000
     76      -1.4700      0.00000
     77      -1.3526      0.00000
     78      -1.3500      0.00000
     79      -1.1367      0.00000
     80      -1.0683      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2676      2.00000
      2     -26.2345      2.00000
      3     -24.8608      2.00000
      4     -24.8281      2.00000
      5     -23.5070      2.00000
      6     -23.4743      2.00000
      7     -22.1551      2.00000
      8     -22.1224      2.00000
      9     -20.8045      2.00000
     10     -20.7718      2.00000
     11     -19.5272      2.00000
     12     -19.4981      2.00000
     13     -17.9858      2.00000
     14     -17.9827      2.00000
     15     -16.6158      2.00000
     16     -16.5997      2.00000
     17     -15.2626      2.00000
     18     -15.2460      2.00000
     19     -13.9107      2.00000
     20     -13.8942      2.00000
     21     -12.6849      2.00000
     22     -12.6400      2.00000
     23     -12.5589      2.00000
     24     -12.5425      2.00000
     25     -12.5017      2.00000
     26     -12.3502      2.00000
     27     -12.0509      2.00000
     28     -11.9343      2.00000
     29     -11.2403      2.00000
     30     -11.1810      2.00000
     31     -11.1704      2.00000
     32     -11.1531      2.00000
     33     -11.0324      2.00000
     34     -10.9193      2.00000
     35     -10.6458      2.00000
     36     -10.5175      2.00000
     37      -9.8837      2.00000
     38      -9.8184      2.00000
     39      -9.6747      2.00000
     40      -9.5640      2.00000
     41      -9.2915      2.00000
     42      -9.1632      2.00000
     43      -8.5318      2.00000
     44      -8.4666      2.00000
     45      -8.3225      2.00000
     46      -8.2119      2.00000
     47      -7.9395      2.00000
     48      -7.8112      2.00000
     49      -7.1727      2.00000
     50      -7.1088      2.00000
     51      -6.9631      2.00000
     52      -6.8557      2.00000
     53      -6.5862      2.00000
     54      -6.4593      2.00000
     55      -5.7039      2.00000
     56      -5.6233      2.00000
     57      -5.3490      2.00000
     58      -5.2622      2.00000
     59      -5.0947      2.00000
     60      -5.0432      1.99894
     61      -4.7398      0.00000
     62      -4.5273      0.00000
     63      -4.2885      0.00000
     64      -4.1958      0.00000
     65      -3.5030      0.00000
     66      -3.1822      0.00000
     67      -3.0781      0.00000
     68      -3.0497      0.00000
     69      -2.8215      0.00000
     70      -2.6970      0.00000
     71      -2.5991      0.00000
     72      -2.4764      0.00000
     73      -2.3031      0.00000
     74      -2.3025      0.00000
     75      -1.9633      0.00000
     76      -1.7474      0.00000
     77      -1.6884      0.00000
     78      -1.6083      0.00000
     79      -1.5034      0.00000
     80      -1.2350      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2690      2.00000
      2     -26.2279      2.00000
      3     -24.8623      2.00000
      4     -24.8218      2.00000
      5     -23.5085      2.00000
      6     -23.4680      2.00000
      7     -22.1565      2.00000
      8     -22.1160      2.00000
      9     -20.8060      2.00000
     10     -20.7655      2.00000
     11     -19.5289      2.00000
     12     -19.4929      2.00000
     13     -17.9706      2.00000
     14     -17.9675      2.00000
     15     -16.6147      2.00000
     16     -16.5943      2.00000
     17     -15.2611      2.00000
     18     -15.2410      2.00000
     19     -13.9092      2.00000
     20     -13.8892      2.00000
     21     -12.7543      2.00000
     22     -12.6573      2.00000
     23     -12.5576      2.00000
     24     -12.5376      2.00000
     25     -12.3474      2.00000
     26     -12.2712      2.00000
     27     -12.2149      2.00000
     28     -12.1160      2.00000
     29     -11.2430      2.00000
     30     -11.1823      2.00000
     31     -11.1669      2.00000
     32     -11.1544      2.00000
     33     -10.9369      2.00000
     34     -10.8417      2.00000
     35     -10.7894      2.00000
     36     -10.6877      2.00000
     37      -9.8820      2.00000
     38      -9.8120      2.00000
     39      -9.5814      2.00000
     40      -9.4868      2.00000
     41      -9.4328      2.00000
     42      -9.3333      2.00000
     43      -8.5300      2.00000
     44      -8.4601      2.00000
     45      -8.2294      2.00000
     46      -8.1348      2.00000
     47      -8.0808      2.00000
     48      -7.9813      2.00000
     49      -7.1681      2.00000
     50      -7.1003      2.00000
     51      -6.8764      2.00000
     52      -6.7782      2.00000
     53      -6.7274      2.00000
     54      -6.6285      2.00000
     55      -5.6505      2.00000
     56      -5.5653      2.00000
     57      -5.4291      2.00000
     58      -5.2985      2.00000
     59      -5.1216      2.00000
     60      -5.0750      2.00000
     61      -4.7042      0.00000
     62      -4.4036      0.00000
     63      -4.3559      0.00000
     64      -4.3208      0.00000
     65      -3.4930      0.00000
     66      -3.0883      0.00000
     67      -2.9409      0.00000
     68      -2.8168      0.00000
     69      -2.7701      0.00000
     70      -2.6981      0.00000
     71      -2.5668      0.00000
     72      -2.5247      0.00000
     73      -2.1615      0.00000
     74      -1.7647      0.00000
     75      -1.6941      0.00000
     76      -1.6128      0.00000
     77      -1.5732      0.00000
     78      -1.4321      0.00000
     79      -1.3776      0.00000
     80      -1.2492      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.2648      2.00000
      2     -26.2315      2.00000
      3     -24.8582      2.00000
      4     -24.8254      2.00000
      5     -23.5044      2.00000
      6     -23.4717      2.00000
      7     -22.1525      2.00000
      8     -22.1197      2.00000
      9     -20.8019      2.00000
     10     -20.7691      2.00000
     11     -19.5254      2.00000
     12     -19.4963      2.00000
     13     -17.9755      2.00000
     14     -17.9728      2.00000
     15     -16.6132      2.00000
     16     -16.5967      2.00000
     17     -15.2597      2.00000
     18     -15.2431      2.00000
     19     -13.9078      2.00000
     20     -13.8913      2.00000
     21     -12.7384      2.00000
     22     -12.6733      2.00000
     23     -12.5562      2.00000
     24     -12.5399      2.00000
     25     -12.4968      2.00000
     26     -12.3687      2.00000
     27     -12.0850      2.00000
     28     -11.9643      2.00000
     29     -11.2520      2.00000
     30     -11.1890      2.00000
     31     -11.1737      2.00000
     32     -11.1539      2.00000
     33     -11.0534      2.00000
     34     -10.9454      2.00000
     35     -10.6686      2.00000
     36     -10.5363      2.00000
     37      -9.8925      2.00000
     38      -9.8289      2.00000
     39      -9.6973      2.00000
     40      -9.5898      2.00000
     41      -9.3138      2.00000
     42      -9.1818      2.00000
     43      -8.5405      2.00000
     44      -8.4770      2.00000
     45      -8.3453      2.00000
     46      -8.2378      2.00000
     47      -7.9617      2.00000
     48      -7.8297      2.00000
     49      -7.1815      2.00000
     50      -7.1186      2.00000
     51      -6.9854      2.00000
     52      -6.8815      2.00000
     53      -6.6084      2.00000
     54      -6.4777      2.00000
     55      -5.7195      2.00000
     56      -5.6380      2.00000
     57      -5.3607      2.00000
     58      -5.2866      2.00000
     59      -5.0892      2.00000
     60      -5.0303      1.98180
     61      -4.7837      0.00000
     62      -4.5505      0.00000
     63      -4.3035      0.00000
     64      -4.2608      0.00000
     65      -3.3565      0.00000
     66      -3.0919      0.00000
     67      -2.9198      0.00000
     68      -2.9123      0.00000
     69      -2.6577      0.00000
     70      -2.6106      0.00000
     71      -2.4833      0.00000
     72      -2.4064      0.00000
     73      -2.0238      0.00000
     74      -1.7421      0.00000
     75      -1.6221      0.00000
     76      -1.5740      0.00000
     77      -1.5451      0.00000
     78      -1.4914      0.00000
     79      -1.2712      0.00000
     80      -1.1504      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2540      2.00000
      2     -26.2413      2.00000
      3     -24.8478      2.00000
      4     -24.8353      2.00000
      5     -23.4940      2.00000
      6     -23.4815      2.00000
      7     -22.1420      2.00000
      8     -22.1295      2.00000
      9     -20.7915      2.00000
     10     -20.7790      2.00000
     11     -19.5163      2.00000
     12     -19.5052      2.00000
     13     -17.9829      2.00000
     14     -17.9818      2.00000
     15     -16.6088      2.00000
     16     -16.6026      2.00000
     17     -15.2552      2.00000
     18     -15.2487      2.00000
     19     -13.9033      2.00000
     20     -13.8968      2.00000
     21     -12.7238      2.00000
     22     -12.7096      2.00000
     23     -12.5583      2.00000
     24     -12.5518      2.00000
     25     -12.5447      2.00000
     26     -12.4979      2.00000
     27     -11.9149      2.00000
     28     -11.8671      2.00000
     29     -11.2749      2.00000
     30     -11.2454      2.00000
     31     -11.1641      2.00000
     32     -11.1557      2.00000
     33     -11.0882      2.00000
     34     -11.0537      2.00000
     35     -10.4974      2.00000
     36     -10.4442      2.00000
     37      -9.9176      2.00000
     38      -9.8864      2.00000
     39      -9.7302      2.00000
     40      -9.6973      2.00000
     41      -9.1430      2.00000
     42      -9.0900      2.00000
     43      -8.5656      2.00000
     44      -8.5344      2.00000
     45      -8.3780      2.00000
     46      -8.3453      2.00000
     47      -7.7910      2.00000
     48      -7.7380      2.00000
     49      -7.2108      2.00000
     50      -7.1794      2.00000
     51      -7.0126      2.00000
     52      -6.9822      2.00000
     53      -6.4389      2.00000
     54      -6.3863      2.00000
     55      -5.7794      2.00000
     56      -5.7457      2.00000
     57      -5.2958      2.00000
     58      -5.2777      2.00000
     59      -5.0164      1.83278
     60      -4.9847      0.39059
     61      -4.8606      0.00000
     62      -4.7705      0.00000
     63      -4.2162      0.00000
     64      -4.1992      0.00000
     65      -3.2118      0.00000
     66      -3.1186      0.00000
     67      -2.9754      0.00000
     68      -2.6346      0.00000
     69      -2.4907      0.00000
     70      -2.4807      0.00000
     71      -2.3846      0.00000
     72      -1.9671      0.00000
     73      -1.8275      0.00000
     74      -1.7534      0.00000
     75      -1.6441      0.00000
     76      -1.5789      0.00000
     77      -1.5008      0.00000
     78      -1.1849      0.00000
     79      -1.0989      0.00000
     80      -1.0902      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
 10.556  14.045   0.000  -0.001   0.002  -0.000   0.008  -0.011
 14.045  18.687   0.000  -0.002   0.003  -0.000   0.010  -0.014
  0.000   0.000  -4.625   0.000   0.000   9.044  -0.000  -0.000
 -0.001  -0.002   0.000  -4.640   0.017  -0.000   9.068  -0.027
  0.002   0.003   0.000   0.017  -4.641  -0.000  -0.027   9.070
 -0.000  -0.000   9.044  -0.000  -0.000 -19.842   0.000   0.000
  0.008   0.010  -0.000   9.068  -0.027   0.000 -19.877   0.040
 -0.011  -0.014  -0.000  -0.027   9.070   0.000   0.040 -19.880
 total augmentation occupancy for first ion, spin component:           1
  8.625  -3.879   0.000  -0.801   0.876   0.000  -0.151   0.162
 -3.879   1.864   0.000   0.489  -0.544   0.000   0.091  -0.098
  0.000   0.000   1.208   0.000   0.000   0.073   0.000   0.000
 -0.801   0.489   0.000   1.733  -0.545   0.000   0.156  -0.087
  0.876  -0.544   0.000  -0.545   1.807   0.000  -0.087   0.164
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.151   0.091   0.000   0.156  -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      1.8748: real time      1.8883
    FORLOC:  cpu time      0.1855: real time      0.1867
    FORNL :  cpu time      3.0604: real time      3.0849
    STRESS:  cpu time     13.7414: real time     13.8530
    FORCOR:  cpu time      0.9813: real time      0.9877
    FORHAR:  cpu time      0.4049: real time      0.4072
    MIXING:  cpu time      0.0381: real time      0.0383
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.21931

 E6    (eV) :    -1.6540
 E8    (eV) :    -0.5653
 % E8        : 25.47
    FORVDW:  cpu time      0.1382: real time      0.1391

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    39.56947    39.56947    39.56947
  Ewald  111820.44083109993.68557************     0.00000    -0.00000 -1807.12925
  Hartree112403.95283111907.50024************     0.00000    -0.00000  -516.95481
  E(xc)    -460.04380  -469.07567  -461.08740     0.00000     0.00000    -8.71722
  Local  ************************221872.96850     0.00000    -0.00000  2116.55213
  n-local  -200.33338  -165.31543  -196.79683    -0.41120    -0.39920    32.31333
  augment     6.56719     6.63916     6.53869     0.00000    -0.00000     0.18449
  Kinetic  1908.97168  2095.76774  1928.05834     1.12193     1.77474   181.38959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.67561    -2.80830    -2.35490     0.00000     0.00000    -0.18217
  -------------------------------------------------------------------------------------
  Total       2.50652     0.03647     1.87110     0.00000     0.00000    -2.54391
  in kB       2.47858     0.03606     1.85025     0.00000     0.00000    -2.51556
  external pressure =        1.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1620.23
      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
   -61.563084161  0.000000000 58.263369336     0.000000000  0.000000000  0.017163443

  length of vectors
     5.846349083  4.756604528 84.762217631     0.248841019  0.210234001  0.017163443


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.383E-12 -.103E+04   -.105E+03 0.336E-14 0.104E+04   0.328E+01 -.672E-18 -.241E+01   -.680E-04 0.363E-14 -.180E-02
   0.978E+02 -.121E-12 -.314E+03   -.102E+03 0.210E-14 0.319E+03   0.428E+01 -.802E-18 -.388E+01   0.553E-04 0.905E-14 -.584E-02
   0.978E+02 0.121E-13 0.498E+02   -.102E+03 -.562E-15 -.454E+02   0.428E+01 -.152E-17 -.388E+01   -.659E-05 -.481E-14 -.475E-02
   0.978E+02 0.515E-12 0.498E+02   -.102E+03 -.190E-14 -.454E+02   0.428E+01 0.145E-17 -.388E+01   -.659E-05 0.207E-14 -.475E-02
   0.978E+02 0.119E-13 -.314E+03   -.102E+03 0.470E-15 0.319E+03   0.428E+01 -.843E-18 -.388E+01   0.553E-04 0.153E-14 -.584E-02
   0.977E+02 0.728E-13 -.678E+03   -.102E+03 -.236E-14 0.683E+03   0.427E+01 0.341E-18 -.386E+01   -.105E-04 0.633E-14 -.394E-02
   0.101E+03 0.130E-12 -.103E+04   -.105E+03 0.136E-14 0.104E+04   0.328E+01 0.197E-18 -.241E+01   -.680E-04 0.601E-14 -.180E-02
   0.977E+02 0.142E-12 0.414E+03   -.102E+03 0.274E-14 -.410E+03   0.429E+01 -.216E-17 -.388E+01   -.388E-04 -.407E-14 -.151E-02
   0.977E+02 0.645E-12 -.678E+03   -.102E+03 -.428E-14 0.683E+03   0.427E+01 -.801E-19 -.386E+01   -.105E-04 0.961E-14 -.394E-02
   0.975E+02 -.233E-16 0.774E+03   -.102E+03 0.848E-15 -.769E+03   0.385E+01 0.909E-17 -.387E+01   0.100E-02 -.111E-13 -.216E-02
   0.975E+02 0.896E-12 0.774E+03   -.102E+03 0.442E-16 -.769E+03   0.385E+01 0.114E-16 -.387E+01   0.100E-02 -.688E-14 -.216E-02
   0.977E+02 0.639E-12 0.414E+03   -.102E+03 0.104E-14 -.410E+03   0.429E+01 -.319E-17 -.388E+01   -.388E-04 0.617E-15 -.151E-02
   0.239E+02 -.149E-13 -.102E+03   -.280E+02 -.916E-15 0.106E+03   0.438E+01 0.561E-19 -.409E+01   0.179E-04 0.488E-15 -.140E-02
   0.238E+02 0.182E-12 -.193E+03   -.279E+02 -.797E-15 0.197E+03   0.438E+01 -.746E-19 -.409E+01   -.146E-05 0.289E-15 -.833E-03
   0.239E+02 0.448E-13 -.102E+03   -.280E+02 -.105E-14 0.106E+03   0.438E+01 -.573E-19 -.409E+01   0.179E-04 0.185E-14 -.140E-02
   0.239E+02 -.209E-13 -.106E+02   -.280E+02 -.600E-15 0.145E+02   0.438E+01 -.890E-19 -.409E+01   0.260E-04 -.123E-14 -.139E-02
   0.318E+02 0.598E-13 -.279E+03   -.356E+02 -.703E-15 0.283E+03   0.433E+01 0.170E-19 -.405E+01   -.602E-04 -.105E-14 -.350E-03
   0.240E+02 0.120E-13 0.171E+03   -.281E+02 -.105E-14 -.167E+03   0.439E+01 -.201E-18 -.410E+01   -.555E-05 -.264E-14 -.231E-03
   0.239E+02 0.252E-12 -.106E+02   -.280E+02 -.761E-15 0.145E+02   0.438E+01 -.601E-19 -.409E+01   0.260E-04 0.368E-15 -.139E-02
   0.239E+02 0.299E-14 0.805E+02   -.280E+02 -.667E-16 -.765E+02   0.438E+01 -.549E-19 -.409E+01   -.950E-06 -.128E-14 -.572E-03
   0.240E+02 0.119E-12 0.171E+03   -.281E+02 -.125E-14 -.167E+03   0.439E+01 -.166E-18 -.410E+01   -.555E-05 -.152E-14 -.231E-03
   0.318E+02 0.197E-12 -.279E+03   -.356E+02 -.788E-15 0.283E+03   0.433E+01 0.403E-19 -.405E+01   -.602E-04 -.864E-15 -.350E-03
   0.238E+02 0.299E-14 -.193E+03   -.279E+02 -.886E-15 0.197E+03   0.438E+01 -.768E-19 -.409E+01   -.146E-05 -.342E-15 -.833E-03
   0.239E+02 0.155E-12 0.805E+02   -.280E+02 -.257E-15 -.765E+02   0.438E+01 -.964E-19 -.409E+01   -.950E-06 -.211E-15 -.572E-03
   -.102E+03 -.922E-13 -.512E+03   0.130E+03 0.192E-14 0.486E+03   -.276E+02 -.239E-17 0.270E+02   0.600E-04 0.248E-13 -.582E-02
   -.102E+03 0.101E-11 -.512E+03   0.130E+03 0.313E-14 0.486E+03   -.276E+02 -.271E-17 0.270E+02   0.600E-04 0.312E-13 -.582E-02
   -.102E+03 0.443E-12 0.398E+03   0.130E+03 0.317E-14 -.424E+03   -.276E+02 -.725E-18 0.270E+02   0.864E-04 0.912E-14 -.491E-02
   -.102E+03 0.143E-12 -.571E+02   0.130E+03 -.230E-14 0.309E+02   -.276E+02 -.497E-20 0.270E+02   0.525E-04 0.796E-14 -.740E-02
   -.102E+03 0.120E-12 -.964E+03   0.130E+03 0.985E-15 0.937E+03   -.274E+02 -.186E-17 0.273E+02   0.129E-03 0.149E-13 -.308E-02
   -.102E+03 -.236E-13 0.398E+03   0.130E+03 0.430E-14 -.424E+03   -.276E+02 0.115E-17 0.270E+02   0.864E-04 -.515E-16 -.491E-02
   -.101E+03 0.382E-12 0.853E+03   0.130E+03 -.823E-15 -.879E+03   -.276E+02 -.245E-17 0.270E+02   -.667E-04 0.429E-14 -.114E-02
   -.101E+03 -.275E-12 0.853E+03   0.130E+03 0.592E-15 -.879E+03   -.276E+02 -.153E-17 0.270E+02   -.667E-04 -.261E-14 -.114E-02
   -.110E+03 -.717E-13 0.129E+04   0.140E+03 -.351E-14 -.132E+04   -.288E+02 0.844E-17 0.294E+02   0.571E-04 -.147E-14 -.176E-02
   -.110E+03 0.384E-12 0.129E+04   0.140E+03 -.164E-14 -.132E+04   -.288E+02 -.975E-17 0.294E+02   0.571E-04 -.567E-14 -.176E-02
   -.102E+03 0.414E-13 -.571E+02   0.130E+03 -.100E-14 0.309E+02   -.276E+02 -.487E-18 0.270E+02   0.525E-04 0.205E-13 -.740E-02
   -.102E+03 0.233E-12 -.964E+03   0.130E+03 0.226E-14 0.937E+03   -.274E+02 -.271E-17 0.273E+02   0.129E-03 0.208E-13 -.308E-02
 -----------------------------------------------------------------------------------------------
   0.246E+03 0.585E-11 -.222E+03   0.512E-12 0.823E-15 0.568E-12   -.232E+03 -.260E-17 0.237E+03   0.245E-02 0.130E-12 -.978E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -39.63697      0.00000     37.51247        -0.814935     -0.000000      0.693041
    -30.54570      2.37830     31.67498        -0.077654     -0.000000      0.166112
    -30.38483      0.00000     28.75623        -0.077502     -0.000000      0.166669
    -27.46165      2.37830     28.75623        -0.077502      0.000000      0.166669
    -33.46887      0.00000     31.67498        -0.077654     -0.000000      0.166112
    -36.55292      0.00000     34.59372        -0.086762      0.000000      0.171394
    -36.71379      2.37830     37.51247        -0.814935     -0.000000      0.693041
    -27.30078      0.00000     25.83749        -0.080511      0.000000      0.170592
    -33.62975      2.37830     34.59372        -0.086762     -0.000000      0.171394
    -24.21674      0.00000     22.91874        -0.864905      0.000000      0.860404
    -21.29356      2.37830     22.91874        -0.864905      0.000000      0.860404
    -24.37761      2.37830     25.83749        -0.080511     -0.000000      0.170592
    -34.26230      0.00000     32.42588        -0.093269     -0.000000     -0.554944
    -34.42317      2.37830     35.34462        -0.090009     -0.000000     -0.556593
    -31.33913      2.37830     32.42588        -0.093269      0.000000     -0.554944
    -31.17826      0.00000     29.50714        -0.093536     -0.000000     -0.554693
    -40.43039      0.00000     38.26337         0.155887      0.000000     -0.630850
    -25.01016      0.00000     23.66965        -0.124508      0.000000     -0.576136
    -28.25508      2.37830     29.50714        -0.093536      0.000000     -0.554693
    -28.09421      0.00000     26.58839        -0.093856      0.000000     -0.553900
    -22.08699      2.37830     23.66965        -0.124508     -0.000000     -0.576136
    -37.50722      2.37830     38.26337         0.155887      0.000000     -0.630850
    -37.34635      0.00000     35.34462        -0.090009      0.000000     -0.556593
    -25.17104      2.37830     26.58839        -0.093856     -0.000000     -0.553900
    -35.71046      0.00000     33.79642         0.176925     -0.000000      0.383028
    -32.78729      2.37830     33.79642         0.176925     -0.000000      0.383028
    -26.61920      2.37830     27.95893         0.171207      0.000000      0.388962
    -32.62642      0.00000     30.87768         0.171146      0.000000      0.388365
    -38.79451      0.00000     36.71517         0.577273     -0.000000      0.094909
    -29.54237      0.00000     27.95893         0.171207      0.000000      0.388962
    -23.53515      2.37830     25.04019         0.177420      0.000000      0.388636
    -26.45833      0.00000     25.04019         0.177420      0.000000      0.388636
    -20.45111      2.37830     22.12144         1.067589      0.000000     -0.444997
    -23.37428      0.00000     22.12144         1.067589      0.000000     -0.444997
    -29.70324      2.37830     30.87768         0.171146      0.000000      0.388365
    -35.87134      2.37830     36.71517         0.577273     -0.000000      0.094909
 -----------------------------------------------------------------------------------
    total drift:                               13.201584      0.000000     13.951066


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -238.89182079 eV

  energy  without entropy=     -238.88760407  energy(sigma->0) =     -238.88971243
 


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


    POTLOK:  cpu time      0.8925: real time      0.8988


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


 writing wavefunctions
     LOOP+:  cpu time    293.4107: real time    296.0936
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   326456. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      57305. kBytes
   fftplans  :      60457. kBytes
   grid      :     106852. kBytes
   one-center:         27. kBytes
   wavefun   :      71815. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      346.397
                            User time (sec):      308.397
                          System time (sec):       38.000
                         Elapsed time (sec):      349.874
  
                   Maximum memory used (kb):      739620.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       168029
                          Major page faults:          131
                 Voluntary context switches:         1372
