 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:18:22
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  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  0.528-   5 1.09  11 1.16
   2  0.500  0.500  0.506-   6 1.09  10 1.16
   3  0.000  0.000  0.483-   7 1.09   9 1.16
   4  0.500  0.500  0.551-   8 1.09  12 1.16
   5  0.000  0.000  0.540-   1 1.09
   6  0.500  0.500  0.517-   2 1.09
   7  0.000  0.000  0.494-   3 1.09
   8  0.500  0.500  0.563-   4 1.09
   9  0.000  0.000  0.470-   3 1.16
  10  0.500  0.500  0.493-   2 1.16
  11  0.000  0.000  0.516-   1 1.16
  12  0.500  0.500  0.538-   4 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     4.7130298716
 COS(beta)  =    -0.0819706986
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -3.7604636491,  45.7213220435)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 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:
 Original cell was already a primitive cell.
 

 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     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1788.4606

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-81.630890072 45.721322043     0.000000000  0.000000000  0.021871634

  length of vectors
     4.018630062  9.733803303 93.563034920     0.248841019  0.210234001  0.021871634

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.528199778
     0.500000000  0.500000000  0.505508001
     0.000000000  0.000000000  0.482816224
     0.500000000  0.500000000  0.550891555
     0.000000000  0.000000000  0.539875553
     0.500000000  0.500000000  0.517183776
     0.000000000  0.000000000  0.494491999
     0.500000000  0.500000000  0.562567330
     0.000000000  0.000000000  0.470418991
     0.500000000  0.500000000  0.493110768
     0.000000000  0.000000000  0.515802545
     0.500000000  0.500000000  0.538494322

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12

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

 
 
 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)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.020546953  0.036684549     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.021871634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.021871634

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.020547  0.036685      2.000000
  0.049768  0.020547  0.036685      4.000000
  0.099536  0.020547  0.036685      4.000000
  0.000000  0.041094  0.073369      2.000000
  0.049768  0.041094  0.073369      4.000000
  0.099536  0.041094  0.073369      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   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=  25561
   dimension x,y,z NGX =    40 NGY =   96 NGZ =  960
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 1920
   support grid    NGXF=    80 NGYF=  192 NGZF= 1920
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 17.06 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 34.12 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.   9.83 23.81228.87*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=  -0.369E-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 =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.89E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     149.04      1005.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.461249  0.871633  2.894643  0.212750
  Thomas-Fermi vector in A             =   1.448176
 
 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            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     1788.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-81.630890072 45.721322043     0.000000000  0.000000000  0.021871634

  length of vectors
     4.018630062  9.733803303 93.563034920     0.248841019  0.210234001  0.021871634


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1788.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-81.630890072 45.721322043     0.000000000  0.000000000  0.021871634

  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
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       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  0.52819978
   0.50000000  0.50000000  0.50550800
   0.00000000  0.00000000  0.48281622
   0.50000000  0.50000000  0.55089156
   0.00000000  0.00000000  0.53987555
   0.50000000  0.50000000  0.51718378
   0.00000000  0.00000000  0.49449200
   0.50000000  0.50000000  0.56256733
   0.00000000  0.00000000  0.47041899
   0.50000000  0.50000000  0.49311077
   0.00000000  0.00000000  0.51580255
   0.50000000  0.50000000  0.53849432
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-43.11741802 24.14999216
   2.00931503-36.39816643 23.11249412
   0.00000000-39.41271813 22.07499608
   2.00931503-40.10286632 25.18749020
   0.00000000-44.07052189 24.68382400
   2.00931503-37.35127029 23.64632596
   0.00000000-40.36582199 22.60882792
   2.00931503-41.05597018 25.72132204
   0.00000000-38.40072097 21.50817820
   2.00931503-35.38616927 22.54567624
   0.00000000-42.10542086 23.58317428
   2.00931503-39.09086916 24.62067232
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  109539
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  109640
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  109734
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  109569
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  109569
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  109710
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  109633
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  109575
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  109728

 maximum and minimum number of plane-waves per node :     27459    27348

 maximum number of plane-waves:    109734
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  228
   IXMIN=  -10   IYMIN=  -24   IZMIN= -228


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


 total amount of memory used by VASP MPI-rank0   353973. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      52677. kBytes
   fftplans  :      88672. kBytes
   grid      :     154936. kBytes
   one-center:          9. kBytes
   wavefun   :      27679. kBytes
 
     INWAV:  cpu time      1.4935: real time      1.5005
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =457
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 408101 points

 initial charge density was supplied:
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1778 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0016


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




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


    POTLOK:  cpu time      1.3733: real time      1.3813
    SETDIJ:  cpu time      0.0026: real time      0.0028
     EDDAV:  cpu time      8.7374: real time      8.8012
 BZINTS: Fermi energy:   -7.115648;   40.000000 electrons
         Band energy:-0.514364E+03;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      1.0997: real time      1.1060
    MIXING:  cpu time      0.0513: real time      0.0516
    --------------------------------------------
      LOOP:  cpu time     11.2659: real time     11.3447

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.7892968E+02  (-0.9039597E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1583947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440347     -0.806736 electrons x Angstroem
 Tr[quadrupol]      -524.743732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242829 eV
 added-field ion interaction          7.390777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58784E-03    rms(broyden)= 0.58783E-03
  rms(prec ) = 0.60766E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13099772
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.52206499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07847622
  PAW double counting   =      3588.74180233    -3596.99260767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -514.36364287
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92967537 eV

  energy without entropy =      -78.92967537  energy(sigma->0) =      -78.92967537


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




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


    POTLOK:  cpu time      1.3683: real time      1.3763
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      8.1906: real time      8.2538
 BZINTS: Fermi energy:   -7.115379;   40.000000 electrons
         Band energy:-0.514367E+03;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.0983: real time      1.1047
    MIXING:  cpu time      0.0439: real time      0.0441
    --------------------------------------------
      LOOP:  cpu time     10.7040: real time     10.7819

 eigenvalue-minimisations  :   652
 total energy-change (2. order) : 0.2691072E-05  (-0.1002610E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440338     -0.806731 electrons x Angstroem
 Tr[quadrupol]      -524.743744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242826 eV
 added-field ion interaction          7.390730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33803E-03    rms(broyden)= 0.33803E-03
  rms(prec ) = 0.34383E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7228
  0.7228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13095368
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51806003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07829605
  PAW double counting   =      3588.73900349    -3596.98977289
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -514.36745688
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92967268 eV

  energy without entropy =      -78.92967268  energy(sigma->0) =      -78.92967268


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




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


    POTLOK:  cpu time      1.3401: real time      1.3482
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.4985: real time      6.5456
 BZINTS: Fermi energy:   -7.114739;   40.000000 electrons
         Band energy:-0.514366E+03;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      7.8412: real time      7.8964

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.7941189E-06  (-0.6971100E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440335     -0.806729 electrons x Angstroem
 Tr[quadrupol]      -524.743771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242824 eV
 added-field ion interaction          7.390712 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13093726
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51917127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07837880
  PAW double counting   =      3588.74133022    -3596.99212147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -514.36638933
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92967188 eV

  energy without entropy =      -78.92967188  energy(sigma->0) =      -78.92967188


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




 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 -61.2338       2 -59.2705       3 -58.6276       4 -61.7455       5 -45.5117
       6 -43.5091       7 -43.0185       8 -46.1884       9 -72.2278      10 -72.8564
      11 -74.6891      12 -75.2172
 
 
 
 E-fermi :  -7.1147     XC(G=0):  -0.8984     alpha+bet : -0.3015

 Fermi energy:        -7.1147389627

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3185      2.00000
      2     -23.8005      2.00000
      3     -22.0020      2.00000
      4     -21.3683      2.00000
      5     -16.3180      2.00000
      6     -15.6809      2.00000
      7     -13.9598      2.00000
      8     -13.4576      2.00000
      9     -10.5049      2.00000
     10     -10.3573      2.00000
     11     -10.0944      2.00000
     12      -9.9211      2.00000
     13      -9.7582      2.00000
     14      -9.5416      2.00000
     15      -8.1429      2.00000
     16      -7.9953      2.00000
     17      -7.7659      2.00000
     18      -7.3275      2.00000
     19      -7.2633      2.00000
     20      -7.1174      2.00000
     21      -6.1401      0.00000
     22      -5.0403      0.00000
     23      -4.5527      0.00000
     24      -4.5525      0.00000
     25      -4.1261      0.00000
     26      -3.4867      0.00000
     27      -3.4529      0.00000
     28      -3.4525      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3093      2.00000
      2     -23.7925      2.00000
      3     -21.9928      2.00000
      4     -21.3601      2.00000
      5     -16.2969      2.00000
      6     -15.6602      2.00000
      7     -13.9366      2.00000
      8     -13.4334      2.00000
      9     -10.4787      2.00000
     10     -10.3607      2.00000
     11     -10.2694      2.00000
     12      -9.9055      2.00000
     13      -9.7410      2.00000
     14      -9.6680      2.00000
     15      -8.1185      2.00000
     16      -8.0151      2.00000
     17      -7.8976      2.00000
     18      -7.3191      2.00000
     19      -7.2709      2.00000
     20      -7.2187      2.00000
     21      -5.7676      0.00000
     22      -4.6677      0.00000
     23      -4.1802      0.00000
     24      -4.1799      0.00000
     25      -3.7539      0.00000
     26      -3.1776      0.00000
     27      -3.0804      0.00000
     28      -3.0799      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2943      2.00000
      2     -23.7795      2.00000
      3     -21.9779      2.00000
      4     -21.3467      2.00000
      5     -16.2621      2.00000
      6     -15.6261      2.00000
      7     -13.8980      2.00000
      8     -13.3941      2.00000
      9     -10.5221      2.00000
     10     -10.4322      2.00000
     11     -10.3645      2.00000
     12      -9.9048      2.00000
     13      -9.8665      2.00000
     14      -9.7055      2.00000
     15      -8.2033      2.00000
     16      -8.0870      2.00000
     17      -7.9232      2.00000
     18      -7.4364      2.00000
     19      -7.3040      2.00000
     20      -7.2349      2.00000
     21      -4.6499      0.00000
     22      -3.5501      0.00000
     23      -3.0625      0.00000
     24      -3.0623      0.00000
     25      -2.8799      0.00000
     26      -2.7870      0.00000
     27      -2.6387      0.00000
     28      -2.5720      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.3185      2.00000
      2     -23.8006      2.00000
      3     -22.0021      2.00000
      4     -21.3683      2.00000
      5     -16.3180      2.00000
      6     -15.6809      2.00000
      7     -13.9595      2.00000
      8     -13.4577      2.00000
      9     -10.5035      2.00000
     10     -10.3624      2.00000
     11     -10.0942      2.00000
     12      -9.9210      2.00000
     13      -9.7545      2.00000
     14      -9.5419      2.00000
     15      -8.1394      2.00000
     16      -7.9968      2.00000
     17      -7.7660      2.00000
     18      -7.3265      2.00000
     19      -7.2662      2.00000
     20      -7.1169      2.00000
     21      -6.0766      0.00000
     22      -5.1241      0.00000
     23      -4.9768      0.00000
     24      -4.0630      0.00000
     25      -4.0240      0.00000
     26      -3.8541      0.00000
     27      -3.4460      0.00000
     28      -3.1168      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.3093      2.00000
      2     -23.7925      2.00000
      3     -21.9929      2.00000
      4     -21.3601      2.00000
      5     -16.2969      2.00000
      6     -15.6602      2.00000
      7     -13.9365      2.00000
      8     -13.4335      2.00000
      9     -10.4795      2.00000
     10     -10.3633      2.00000
     11     -10.2672      2.00000
     12      -9.9052      2.00000
     13      -9.7394      2.00000
     14      -9.6683      2.00000
     15      -8.1164      2.00000
     16      -8.0170      2.00000
     17      -7.8974      2.00000
     18      -7.3193      2.00000
     19      -7.2727      2.00000
     20      -7.2179      2.00000
     21      -5.7041      0.00000
     22      -4.7516      0.00000
     23      -4.6042      0.00000
     24      -3.6908      0.00000
     25      -3.6514      0.00000
     26      -3.4815      0.00000
     27      -3.1514      0.00000
     28      -2.7997      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.2942      2.00000
      2     -23.7795      2.00000
      3     -21.9779      2.00000
      4     -21.3467      2.00000
      5     -16.2621      2.00000
      6     -15.6261      2.00000
      7     -13.8981      2.00000
      8     -13.3942      2.00000
      9     -10.5235      2.00000
     10     -10.4309      2.00000
     11     -10.3633      2.00000
     12      -9.9047      2.00000
     13      -9.8685      2.00000
     14      -9.7030      2.00000
     15      -8.2066      2.00000
     16      -8.0864      2.00000
     17      -7.9226      2.00000
     18      -7.4380      2.00000
     19      -7.3044      2.00000
     20      -7.2337      2.00000
     21      -4.5864      0.00000
     22      -3.6339      0.00000
     23      -3.4866      0.00000
     24      -2.8760      0.00000
     25      -2.7236      0.00000
     26      -2.5901      0.00000
     27      -2.5555      0.00000
     28      -2.5338      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.3185      2.00000
      2     -23.8006      2.00000
      3     -22.0021      2.00000
      4     -21.3682      2.00000
      5     -16.3181      2.00000
      6     -15.6810      2.00000
      7     -13.9589      2.00000
      8     -13.4579      2.00000
      9     -10.5010      2.00000
     10     -10.3709      2.00000
     11     -10.0939      2.00000
     12      -9.9206      2.00000
     13      -9.7487      2.00000
     14      -9.5424      2.00000
     15      -8.1337      2.00000
     16      -7.9992      2.00000
     17      -7.7662      2.00000
     18      -7.3248      2.00000
     19      -7.2711      2.00000
     20      -7.1162      2.00000
     21      -5.8861      0.00000
     22      -5.5686      0.00000
     23      -4.7863      0.00000
     24      -4.4688      0.00000
     25      -3.8728      0.00000
     26      -3.5570      0.00000
     27      -3.3564      0.00000
     28      -3.0232      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.3093      2.00000
      2     -23.7926      2.00000
      3     -21.9929      2.00000
      4     -21.3600      2.00000
      5     -16.2970      2.00000
      6     -15.6602      2.00000
      7     -13.9362      2.00000
      8     -13.4337      2.00000
      9     -10.4809      2.00000
     10     -10.3672      2.00000
     11     -10.2638      2.00000
     12      -9.9047      2.00000
     13      -9.7370      2.00000
     14      -9.6686      2.00000
     15      -8.1128      2.00000
     16      -8.0201      2.00000
     17      -7.8971      2.00000
     18      -7.3194      2.00000
     19      -7.2756      2.00000
     20      -7.2167      2.00000
     21      -5.5136      0.00000
     22      -5.1961      0.00000
     23      -4.4137      0.00000
     24      -4.0962      0.00000
     25      -3.5010      0.00000
     26      -3.1900      0.00000
     27      -3.0955      0.00000
     28      -2.6911      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.2942      2.00000
      2     -23.7795      2.00000
      3     -21.9779      2.00000
      4     -21.3467      2.00000
      5     -16.2621      2.00000
      6     -15.6260      2.00000
      7     -13.8983      2.00000
      8     -13.3943      2.00000
      9     -10.5257      2.00000
     10     -10.4290      2.00000
     11     -10.3612      2.00000
     12      -9.9047      2.00000
     13      -9.8718      2.00000
     14      -9.6989      2.00000
     15      -8.2118      2.00000
     16      -8.0856      2.00000
     17      -7.9217      2.00000
     18      -7.4407      2.00000
     19      -7.3051      2.00000
     20      -7.2317      2.00000
     21      -4.3959      0.00000
     22      -4.0784      0.00000
     23      -3.2961      0.00000
     24      -2.9786      0.00000
     25      -2.8696      0.00000
     26      -2.5724      0.00000
     27      -2.5331      0.00000
     28      -2.3796      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
 10.410  13.849   0.002  -0.000   0.000  -0.010   0.004  -0.000
 13.849  18.421   0.002  -0.001   0.000  -0.013   0.005  -0.000
  0.002   0.002  -4.523   0.014   0.000   8.836  -0.023  -0.000
 -0.000  -0.001   0.014  -4.505   0.000  -0.023   8.808  -0.000
  0.000   0.000   0.000   0.000  -4.497  -0.000  -0.000   8.795
 -0.010  -0.013   8.836  -0.023  -0.000 -19.410   0.034   0.000
  0.004   0.005  -0.023   8.808  -0.000   0.034 -19.368   0.000
 -0.000  -0.000  -0.000  -0.000   8.795   0.000   0.000 -19.348
 total augmentation occupancy for first ion, spin component:           1
  8.601  -3.865   1.059  -0.531   0.000   0.197  -0.100   0.000
 -3.865   1.856  -0.648   0.321   0.000  -0.119   0.061   0.000
  1.059  -0.648   2.047  -0.469   0.000   0.205  -0.075   0.000
 -0.531   0.321  -0.469   1.479   0.000  -0.075   0.115   0.000
  0.000   0.000   0.000   0.000   1.220   0.000   0.000   0.073
  0.197  -0.119   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.100   0.061  -0.075   0.115   0.000  -0.011   0.011   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      1.0940: real time      1.1006
    FORLOC:  cpu time      0.1300: real time      0.1305
    FORNL :  cpu time      0.4094: real time      0.4129
    STRESS:  cpu time      3.5083: real time      3.5346
    FORCOR:  cpu time      1.3974: real time      1.4047
    FORHAR:  cpu time      0.4530: real time      0.4552
    MIXING:  cpu time      0.0478: real time      0.0480
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.45429

 E6    (eV) :    -0.3334
 E8    (eV) :    -0.1209
 % E8        : 26.60
    FORVDW:  cpu time      0.0361: real time      0.0363

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.98305     3.98305     3.98305
  Ewald   11013.06996 11776.38051-11881.21385     0.00000  -498.07582     0.00000
  Hartree 11672.60082 11791.82947-11149.91299     0.00000  -141.46010    -0.00000
  E(xc)    -156.17858  -151.84934  -154.83990    -0.00000    -2.35659     0.00000
  Local  -23178.83241-23956.35494 22571.57168    -0.00000   580.12636    -0.00000
  n-local   -55.28781   -71.77787   -60.17111    -0.00441     9.15809     0.00056
  augment     2.11304     2.13917     2.06982     0.00000     0.01069     0.00000
  Kinetic   699.30833   606.93886   667.91421     0.01879    52.46563    -0.00066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.64740    -0.53242    -0.25538     0.00000    -0.04502     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12901     0.75648    -0.85448     0.00000    -0.17676     0.00000
  in kB       0.11557     0.67769    -0.76548     0.00000    -0.15835     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1788.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-81.630890072 45.721322043     0.000000000  0.000000000  0.021871634

  length of vectors
     4.018630062  9.733803303 93.563034920     0.248841019  0.210234001  0.021871634


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.993E-15 0.147E+03 -.162E+03   0.761E-14 -.150E+03 0.164E+03   0.641E-20 0.341E+01 -.129E+01   0.141E-13 -.929E-03 -.126E-03
   0.361E-13 0.912E+02 -.532E+02   -.136E-14 -.955E+02 0.563E+02   -.184E-19 0.435E+01 -.184E+01   -.645E-13 -.143E-02 -.356E-03
   -.863E-15 0.142E+03 0.105E+03   0.448E-14 -.146E+03 -.102E+03   0.213E-19 0.386E+01 -.194E+01   -.129E-13 -.155E-02 -.388E-04
   0.436E-13 0.122E+03 -.283E+03   0.215E-14 -.125E+03 0.286E+03   0.713E-20 0.289E+01 -.132E+01   -.191E-13 0.211E-02 -.243E-02
   0.340E-16 0.433E+02 -.659E+02   0.745E-15 -.480E+02 0.684E+02   0.196E-20 0.525E+01 -.278E+01   0.125E-14 0.357E-03 -.288E-03
   0.647E-14 0.202E+02 -.329E+02   0.565E-15 -.250E+02 0.355E+02   -.403E-20 0.524E+01 -.282E+01   -.110E-13 -.548E-04 -.261E-03
   -.397E-15 0.382E+02 0.152E+02   0.167E-14 -.429E+02 -.124E+02   -.274E-20 0.520E+01 -.285E+01   -.126E-14 -.179E-03 -.223E-04
   0.593E-14 0.435E+02 -.880E+02   0.863E-15 -.479E+02 0.905E+02   0.213E-20 0.518E+01 -.281E+01   -.172E-14 0.136E-03 -.255E-03
   -.165E-14 -.135E+03 0.355E+03   -.112E-13 0.172E+03 -.375E+03   0.353E-19 -.355E+02 0.209E+02   -.226E-13 -.141E-03 -.128E-02
   0.799E-13 -.161E+03 0.212E+03   -.433E-14 0.197E+03 -.232E+03   0.171E-18 -.345E+02 0.214E+02   -.560E-13 0.240E-02 -.249E-02
   0.384E-15 -.873E+02 0.735E+02   -.440E-14 0.122E+03 -.927E+02   -.350E-18 -.338E+02 0.208E+02   0.876E-14 0.324E-02 -.270E-02
   0.735E-13 -.155E+03 -.132E+03   0.137E-14 0.190E+03 0.113E+03   -.178E-18 -.346E+02 0.203E+02   -.430E-13 -.590E-02 0.145E-02
 -----------------------------------------------------------------------------------------------
   0.242E-12 0.109E+03 -.554E+02   -.185E-14 0.199E-12 -.853E-13   -.308E-18 -.103E+03 0.658E+02   -.208E-12 -.194E-02 -.879E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -43.11742     24.14999        -0.000000     -0.557909      0.398964
      2.00932    -36.39817     23.11249        -0.000000     -0.442870      0.420892
      0.00000    -39.41272     22.07500         0.000000     -0.419184      0.401261
      2.00932    -40.10287     25.18749         0.000000     -0.475664      0.511022
      0.00000    -44.07052     24.68382         0.000000      0.107569     -1.196403
      2.00932    -37.35127     23.64633         0.000000     -0.062503     -1.033201
      0.00000    -40.36582     22.60883         0.000000     -0.000837     -0.993524
      2.00932    -41.05597     25.72132        -0.000000      0.221514     -1.119289
      0.00000    -38.40072     21.50818         0.000000      0.564954      0.445982
      2.00932    -35.38617     22.54568         0.000000      0.738014      0.609909
      0.00000    -42.10542     23.58317         0.000000      0.195334      0.806043
      2.00932    -39.09087     24.62067        -0.000000      0.131581      0.748344
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      5.830694     10.406882


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -79.38396095 eV

  energy  without entropy=      -79.38396095  energy(sigma->0) =      -79.38396095
 


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


    POTLOK:  cpu time      1.3421: real time      1.3509


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


 writing wavefunctions
     LOOP+:  cpu time     77.1177: real time     77.6138
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -7.114739;   40.000000 electrons
         Band energy:-0.514366E+03;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   353973. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      52677. kBytes
   fftplans  :      88672. kBytes
   grid      :     154936. kBytes
   one-center:          9. kBytes
   wavefun   :      27679. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      154.905
                            User time (sec):      105.077
                          System time (sec):       49.829
                         Elapsed time (sec):      156.313
  
                   Maximum memory used (kb):      800744.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        85331
                          Major page faults:          126
                 Voluntary context switches:         1457
