 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:21:45) gamma-only       
  
 executed on        TETRALITH-B01 date 2021.10.20  17:10:00
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (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=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: generated by phonopy                    
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       11
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.250-   6 1.08   9 1.15
   2  0.000  0.000  0.500-   7 1.08  10 1.15
   3  0.000  0.000  0.750-   8 1.08  11 1.15
   4  0.000  0.000  1.000-   5 1.08  12 1.15
   5  0.000  0.000  0.064-   4 1.08
   6  0.000  0.000  0.314-   1 1.08
   7  0.000  0.000  0.564-   2 1.08
   8  0.000  0.000  0.814-   3 1.08
   9  0.000  0.000  0.182-   1 1.15
  10  0.000  0.000  0.432-   2 1.15
  11  0.000  0.000  0.682-   3 1.15
  12  0.000  0.000  0.932-   4 1.15
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.5643100190
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.9293005714)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.1410775048
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2323251429)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.1410775048
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2323251429)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     4 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     27
   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=  10330
   dimension x,y,z NGX =   280 NGY =  280 NGZ =  160
   dimension x,y,z NGXF=   560 NGYF=  560 NGZF=  320
   support grid    NGXF=   560 NGYF=  560 NGZF=  320
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  15.52, 15.52, 15.71 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.03, 31.03, 31.42 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  generated by phonopy                    

 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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.  69.19 69.19 39.04*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    500;   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  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.206E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  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
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.93E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1269.70      8568.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.225840  0.426776  0.693948  0.051004
  Thomas-Fermi vector in A             =   1.013338
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    B3    GGA type
   LEXCH   =    11    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.8000 LDA exchange part
   AGGAX   =    0.7200 GGA exchange part
   ALDAC   =    0.1900 LDA correlation
   AGGAC   =    0.8100 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC
 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (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
 
 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :    15236.37
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000 16.929300571     0.000000000  0.000000000  0.059069186

  length of vectors
    30.000000000 30.000000000 16.929300571     0.033333333  0.033333333  0.059069186


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      800.00
  volume of cell :    15236.37
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000 16.929300571     0.000000000  0.000000000  0.059069186

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.24989998
   0.00000000  0.00000000  0.49989998
   0.00000000  0.00000000  0.74989998
   0.00000000  0.00000000  0.99989998
   0.00000000  0.00000000  0.06378038
   0.00000000  0.00000000  0.31378038
   0.00000000  0.00000000  0.56378038
   0.00000000  0.00000000  0.81378038
   0.00000000  0.00000000  0.18217917
   0.00000000  0.00000000  0.43217917
   0.00000000  0.00000000  0.68217917
   0.00000000  0.00000000  0.93217917
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  4.23063186
   0.00000000  0.00000000  8.46295700
   0.00000000  0.00000000 12.69528214
   0.00000000  0.00000000 16.92760729
   0.00000000  0.00000000  1.07975716
   0.00000000  0.00000000  5.31208230
   0.00000000  0.00000000  9.54440744
   0.00000000  0.00000000 13.77673259
   0.00000000  0.00000000  3.08416591
   0.00000000  0.00000000  7.31649105
   0.00000000  0.00000000 11.54881619
   0.00000000  0.00000000 15.78114134
 


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


 use parallel FFT for orbitals z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  391394

 maximum and minimum number of plane-waves per node :     24478    24453

 maximum number of plane-waves:    391394
 maximum index in each direction: 
   IXMAX=   69   IYMAX=   69   IZMAX=   39
   IXMIN=  -69   IYMIN=  -69   IZMIN=    0


 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)


 FFT grid for exact exchange (Hartree Fock) 
  NGX =210; NGY =210; NGZ =120

 use parallel FFT for orbitals z direction half grid
 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.874 (default was   0.699)
       energy cutoff for augmentation   3200.0
 for species   2 augmentation radius   0.650 (default was   0.520)
       energy cutoff for augmentation   3200.0
 for species   3 augmentation radius   0.886 (default was   0.709)
       energy cutoff for augmentation   3200.0

 real space projection operators:
  total allocation   :        669.09 KBytes
  max/ min on nodes  :        168.19          0.00

 Maximum index for augmentation-charges in exchange          229
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   747123. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9390. kBytes
   fftplans  :     240207. kBytes
   grid      :     435626. kBytes
   one-center:          1. kBytes
   HF        :          4. kBytes
   nonlr-proj:        197. kBytes
   wavefun   :      31698. kBytes
 
     INWAV:  cpu time    0.6732: real time    0.6755
 Broyden mixing: mesh for mixing (old mesh)
   NGX =139   NGY =139   NGZ = 79
  (NGX  =560   NGY  =560   NGZ  =320)
  gives a total of ****** points

 initial charge density was supplied:
 number of electron      40.0000002 magnetization 
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          561 (set IRDMAX)


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


 initial charge from wavefunction
    FEWALD:  cpu time    0.0030: real time    0.0030


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


    POTLOK:  cpu time    8.2824: real time    8.3344
    SETDIJ:  cpu time    0.7444: real time    0.7465
    TRIAL :  cpu time   17.8298: real time   17.9461
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8762: real time    0.8835
    --------------------------------------------
      LOOP:  cpu time   27.7723: real time   27.9503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9455689E+02  (-0.7401145E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1984367 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.81456233
  -exchange      EXHF   =        88.41407533
  -V(xc)+E(xc)   XCENC  =       114.22483323
  PAW double counting   =      3780.05469439    -3789.56718412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.04611743
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.55688868 eV

  energy without entropy =      -94.55688868  energy(sigma->0) =      -94.55688868
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2918: real time    8.3465
    SETDIJ:  cpu time    0.7150: real time    0.7170
    TRIAL :  cpu time   17.8766: real time   17.9916
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8837: real time    0.8898
    --------------------------------------------
      LOOP:  cpu time   27.7688: real time   27.9467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5164012E-01  (-0.3051240E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1962822 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3574.45419249
  -exchange      EXHF   =        88.41868707
  -V(xc)+E(xc)   XCENC  =       114.16574754
  PAW double counting   =      3755.16267239    -3764.65761306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.42120248
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.60852880 eV

  energy without entropy =      -94.60852880  energy(sigma->0) =      -94.60852880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3051: real time    8.3560
    SETDIJ:  cpu time    0.7087: real time    0.7106
    TRIAL :  cpu time   17.7920: real time   17.8926
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8806: real time    0.8864
    --------------------------------------------
      LOOP:  cpu time   27.6871: real time   27.8463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047204E-01  (-0.1210967E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1983588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3574.22729068
  -exchange      EXHF   =        88.45023540
  -V(xc)+E(xc)   XCENC  =       114.15580050
  PAW double counting   =      3734.16344715    -3743.65268398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.69588147
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62900084 eV

  energy without entropy =      -94.62900084  energy(sigma->0) =      -94.62900084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3049: real time    8.3553
    SETDIJ:  cpu time    0.6974: real time    0.7030
    TRIAL :  cpu time   17.6672: real time   17.7743
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8882: real time    0.8944
    --------------------------------------------
      LOOP:  cpu time   27.5602: real time   27.7293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8385123E-02  (-0.4782056E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2010827 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.15335807
  -exchange      EXHF   =        88.49738567
  -V(xc)+E(xc)   XCENC  =       114.19569188
  PAW double counting   =      3721.69344537    -3731.19093865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.85698441
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63738597 eV

  energy without entropy =      -94.63738597  energy(sigma->0) =      -94.63738597
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3050: real time    8.3550
    SETDIJ:  cpu time    0.7046: real time    0.7104
    TRIAL :  cpu time   17.7220: real time   17.8265
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8826: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   27.6147: real time   27.7810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3250696E-02  (-0.1934658E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2029643 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.62699341
  -exchange      EXHF   =        88.51774975
  -V(xc)+E(xc)   XCENC  =       114.21549805
  PAW double counting   =      3715.82303068    -3725.32810779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41918618
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64063666 eV

  energy without entropy =      -94.64063666  energy(sigma->0) =      -94.64063666
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3059: real time    8.3552
    SETDIJ:  cpu time    0.6978: real time    0.7030
    TRIAL :  cpu time   17.8391: real time   17.9452
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8793: real time    0.8815
    --------------------------------------------
      LOOP:  cpu time   27.7224: real time   27.8854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290556E-02  (-0.6810178E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2039625 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.55473964
  -exchange      EXHF   =        88.51643497
  -V(xc)+E(xc)   XCENC  =       114.21130767
  PAW double counting   =      3714.74762787    -3724.25608580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.48384451
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64192722 eV

  energy without entropy =      -94.64192722  energy(sigma->0) =      -94.64192722
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2976: real time    8.3622
    SETDIJ:  cpu time    0.8213: real time    0.8270
    TRIAL :  cpu time   17.6885: real time   17.7953
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8789: real time    0.8859
    --------------------------------------------
      LOOP:  cpu time   27.6881: real time   27.8722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4414285E-03  (-0.2458960E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2045621 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.44409696
  -exchange      EXHF   =        88.51383418
  -V(xc)+E(xc)   XCENC  =       114.20728395
  PAW double counting   =      3716.52918384    -3726.03897728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.58696863
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64236865 eV

  energy without entropy =      -94.64236865  energy(sigma->0) =      -94.64236865
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2982: real time    8.3517
    SETDIJ:  cpu time    0.6961: real time    0.6982
    TRIAL :  cpu time   17.7122: real time   17.8223
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8825: real time    0.8895
    --------------------------------------------
      LOOP:  cpu time   27.5906: real time   27.7633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1615128E-03  (-0.8584810E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2049652 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.45358495
  -exchange      EXHF   =        88.51519326
  -V(xc)+E(xc)   XCENC  =       114.20826401
  PAW double counting   =      3718.98126570    -3728.49214032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.57890010
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64253016 eV

  energy without entropy =      -94.64253016  energy(sigma->0) =      -94.64253016
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3089: real time    8.3585
    SETDIJ:  cpu time    0.6884: real time    0.6938
    TRIAL :  cpu time   17.6702: real time   17.7803
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8746: real time    0.8810
    --------------------------------------------
      LOOP:  cpu time   27.5428: real time   27.7142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4978151E-04  (-0.3187593E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051959 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.49094330
  -exchange      EXHF   =        88.51696671
  -V(xc)+E(xc)   XCENC  =       114.20980318
  PAW double counting   =      3720.83851250    -3730.35031767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.54397361
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64257994 eV

  energy without entropy =      -94.64257994  energy(sigma->0) =      -94.64257994
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3091: real time    8.3538
    SETDIJ:  cpu time    0.6974: real time    0.7027
    TRIAL :  cpu time   17.7046: real time   17.8095
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8737: real time    0.8829
    --------------------------------------------
      LOOP:  cpu time   27.5850: real time   27.7492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2157174E-04  (-0.1249482E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053014 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.49734800
  -exchange      EXHF   =        88.51725520
  -V(xc)+E(xc)   XCENC  =       114.21032194
  PAW double counting   =      3721.98517885    -3731.49751310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.53786864
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64260151 eV

  energy without entropy =      -94.64260151  energy(sigma->0) =      -94.64260151
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3054: real time    8.3542
    SETDIJ:  cpu time    0.7079: real time    0.7124
    TRIAL :  cpu time   17.7241: real time   17.8290
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8783: real time    0.8850
    --------------------------------------------
      LOOP:  cpu time   27.6162: real time   27.7811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4528232E-05  (-0.5270140E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47812786
  -exchange      EXHF   =        88.51657016
  -V(xc)+E(xc)   XCENC  =       114.20926362
  PAW double counting   =      3722.58819529    -3732.10075034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55512914
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64260604 eV

  energy without entropy =      -94.64260604  energy(sigma->0) =      -94.64260604
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    8.3057: real time    8.3582
    SETDIJ:  cpu time    0.7007: real time    0.7026
    TRIAL :  cpu time   17.8786: real time   17.9821
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8881: real time    0.8949
    --------------------------------------------
      LOOP:  cpu time   27.7735: real time   27.9381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5042618E-05  (-0.2440002E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053596 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48167897
  -exchange      EXHF   =        88.51659552
  -V(xc)+E(xc)   XCENC  =       114.20958115
  PAW double counting   =      3722.94782555    -3732.46051067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55179589
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261108 eV

  energy without entropy =      -94.64261108  energy(sigma->0) =      -94.64261108
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    8.3074: real time    8.3608
    SETDIJ:  cpu time    0.6906: real time    0.6924
    TRIAL :  cpu time   17.8614: real time   17.9726
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8825: real time    0.8878
    --------------------------------------------
      LOOP:  cpu time   27.7426: real time   27.9143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4953881E-07  (-0.1148503E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053541 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47906996
  -exchange      EXHF   =        88.51649610
  -V(xc)+E(xc)   XCENC  =       114.20925709
  PAW double counting   =      3723.13099971    -3732.64368625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55398006
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261113 eV

  energy without entropy =      -94.64261113  energy(sigma->0) =      -94.64261113
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    8.2970: real time    8.3499
    SETDIJ:  cpu time    0.7031: real time    0.7051
    TRIAL :  cpu time   17.8255: real time   17.9313
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8799: real time    0.8863
    --------------------------------------------
      LOOP:  cpu time   27.7066: real time   27.8738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244211E-05  (-0.8754028E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053460 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48192039
  -exchange      EXHF   =        88.51657737
  -V(xc)+E(xc)   XCENC  =       114.20961370
  PAW double counting   =      3723.19580659    -3732.70847234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55158954
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261238 eV

  energy without entropy =      -94.64261238  energy(sigma->0) =      -94.64261238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    8.3066: real time    8.3557
    SETDIJ:  cpu time    0.6936: real time    0.6994
    TRIAL :  cpu time   17.8197: real time   17.9314
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8819: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   27.7024: real time   27.8756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1231652E-05  (-0.7816244E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053435 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47859875
  -exchange      EXHF   =        88.51648258
  -V(xc)+E(xc)   XCENC  =       114.20922626
  PAW double counting   =      3723.18086435    -3732.69350085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55445698
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261115 eV

  energy without entropy =      -94.64261115  energy(sigma->0) =      -94.64261115
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    8.3031: real time    8.3518
    SETDIJ:  cpu time    0.6995: real time    0.7047
    TRIAL :  cpu time   17.8226: real time   17.9354
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8769: real time    0.8828
    --------------------------------------------
      LOOP:  cpu time   27.7036: real time   27.8763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1884104E-05  (-0.6837320E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053379 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48160386
  -exchange      EXHF   =        88.51656754
  -V(xc)+E(xc)   XCENC  =       114.20961757
  PAW double counting   =      3723.15540764    -3732.66803655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55193761
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261303 eV

  energy without entropy =      -94.64261303  energy(sigma->0) =      -94.64261303
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    8.3066: real time    8.3521
    SETDIJ:  cpu time    0.7102: real time    0.7159
    TRIAL :  cpu time   17.8105: real time   17.9197
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8752: real time    0.8829
    --------------------------------------------
      LOOP:  cpu time   27.7033: real time   27.8715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1198179E-05  (-0.6935586E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053378 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47794515
  -exchange      EXHF   =        88.51646182
  -V(xc)+E(xc)   XCENC  =       114.20918889
  PAW double counting   =      3723.12037640    -3732.63298882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55507721
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261183 eV

  energy without entropy =      -94.64261183  energy(sigma->0) =      -94.64261183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    8.2975: real time    8.3530
    SETDIJ:  cpu time    0.6965: real time    0.7016
    TRIAL :  cpu time   17.8297: real time   17.9377
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time   16.2501: real time   16.3436
    CHARGE:  cpu time    0.8777: real time    0.8834
    --------------------------------------------
      LOOP:  cpu time   43.9518: real time   44.2197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8204402E-06  (-0.6458389E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053339 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48142047
  -exchange      EXHF   =        88.51647905
  -V(xc)+E(xc)   XCENC  =       114.20958758
  PAW double counting   =      3723.10486573    -3732.61747875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55210210
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261265 eV

  energy without entropy =      -94.64261265  energy(sigma->0) =      -94.64261265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1154


 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 -57.0041       2 -57.0041       3 -57.0041       4 -57.0041       5 -41.2762
       6 -41.2762       7 -41.2762       8 -41.2762       9 -69.8256      10 -69.8256
      11 -69.8255      12 -69.8256
 
 
 
 E-fermi : -10.1387     XC(G=0):  -0.1187     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6097      2.00000
      2     -25.5827      2.00000
      3     -25.5827      2.00000
      4     -25.5552      2.00000
      5     -16.6907      2.00000
      6     -16.3892      2.00000
      7     -16.3892      2.00000
      8     -16.0306      2.00000
      9     -11.7249      2.00000
     10     -11.1308      2.00000
     11     -11.1308      2.00000
     12     -10.5725      2.00000
     13     -10.3770      2.00000
     14     -10.3770      2.00000
     15     -10.2992      2.00000
     16     -10.2992      2.00000
     17     -10.2992      2.00000
     18     -10.2992      2.00000
     19     -10.2181      2.00000
     20     -10.2181      2.00000
     21      -0.7653      0.00000
     22      -0.7653      0.00000
     23      -0.2595      0.00000
     24      -0.2594      0.00000
     25      -0.2594      0.00000
     26      -0.2594      0.00000
     27       0.3273      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
 10.121  13.457  -0.000  -0.002  -0.000   0.000   0.010   0.000
 13.457  17.892  -0.000  -0.003  -0.000   0.000   0.013   0.000
 -0.000  -0.000  -4.359  -0.000   0.000   8.545   0.000  -0.000
 -0.002  -0.003  -0.000  -4.396   0.000   0.000   8.603  -0.000
 -0.000  -0.000   0.000   0.000  -4.359  -0.000  -0.000   8.545
  0.000   0.000   8.545   0.000  -0.000 -18.878  -0.000   0.000
  0.010   0.013   0.000   8.603  -0.000  -0.000 -18.968   0.000
  0.000   0.000  -0.000  -0.000   8.545   0.000   0.000 -18.878
 total augmentation occupancy for first ion, spin component:           1
  8.505  -3.783   0.000  -1.269  -0.000   0.000  -0.232  -0.000
 -3.783   1.803  -0.000   0.809   0.000  -0.000   0.140   0.000
  0.000  -0.000   1.188   0.000   0.000   0.076   0.000  -0.000
 -1.269   0.809   0.000   2.419  -0.000   0.000   0.247  -0.000
 -0.000   0.000   0.000  -0.000   1.188  -0.000  -0.000   0.076
  0.000  -0.000   0.076   0.000  -0.000   0.005   0.000  -0.000
 -0.232   0.140   0.000   0.247  -0.000   0.000   0.029  -0.000
 -0.000   0.000  -0.000  -0.000   0.076  -0.000  -0.000   0.005


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


    FORLOC:  cpu time    0.4154: real time    0.4165
    FORHF :  cpu time   12.0921: real time   12.1573
    FORNL :  cpu time    0.2293: real time    0.2325
    STRESS:  cpu time    1.4839: real time    1.4911
    FORCOR:  cpu time    8.5538: real time    8.6118
    OFIELD:  cpu time    0.0238: real time    0.0239

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF b3-lyp    
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    1.9889
 VDW_A1       =    0.3981
 VDW_A2       =    4.4211
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.31158

 E6    (eV) :    -0.1518
 E8    (eV) :    -0.1597
 % E8        : 51.27
    FORVDW:  cpu time    0.0109: real time    0.0109

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.46753     0.46753     0.46753
  Ewald    -680.46696  -680.46696  3552.59572    -0.00000     0.00000    -0.00000
  Hartree   140.06903   140.06905  3295.34047     0.00009     0.00001    -0.00001
  E(xc)    -128.76061  -128.76062  -121.85829    -0.00000     0.00000    -0.00000
  Local      52.04365    52.04380 -7197.06118    -0.00004     0.00001     0.00000
  n-local   -54.37059   -54.37055   -73.72778     0.00001     0.00001    -0.00000
  augment     2.17933     2.17929     1.86822    -0.00001    -0.00000    -0.00000
  Kinetic   700.95615   700.95595   583.39651    -0.00012    -0.00007     0.00003
  Fock      -32.23621   -32.23620   -40.55727     0.00000    -0.00000     0.00000
  vdW        -0.00002    -0.00002    -0.45861     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11872    -0.11872     0.00532     0.00000     0.00000     0.00000
  in kB      -0.01248    -0.01248     0.00056     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :    15236.37
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000 16.929300571     0.000000000  0.000000000  0.059069186

  length of vectors
    30.000000000 30.000000000 16.929300571     0.033333333  0.033333333  0.059069186


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.165E-04 -.163E-04 -.143E+03   -.110E-17 -.130E-17 0.150E+03   0.745E-18 0.120E-18 -.360E+03
   0.268E-05 -.311E-04 -.143E+03   -.203E-17 -.187E-17 0.150E+03   -.156E-18 0.853E-19 -.360E+03
   -.120E-04 -.180E-04 -.143E+03   -.203E-17 0.321E-18 0.150E+03   0.786E-18 -.272E-18 -.360E+03
   0.891E-05 -.739E-05 -.143E+03   -.295E-17 -.252E-18 0.150E+03   0.115E-18 -.750E-19 -.360E+03
   0.506E-05 -.293E-05 -.348E+02   -.464E-18 -.616E-18 0.412E+02   -.712E-19 -.182E-18 0.178E+03
   -.581E-05 -.759E-06 -.348E+02   -.521E-18 -.651E-18 0.412E+02   -.678E-19 0.385E-19 0.178E+03
   0.387E-05 -.418E-05 -.348E+02   -.521E-18 -.515E-18 0.412E+02   0.508E-19 -.601E-19 0.178E+03
   -.330E-05 -.387E-05 -.348E+02   -.579E-18 -.550E-18 0.412E+02   -.468E-18 -.144E-18 0.178E+03
   0.938E-05 0.124E-04 0.152E+03   0.213E-17 0.652E-18 -.192E+03   -.698E-18 -.253E-18 0.270E+03
   -.410E-04 -.197E-04 0.152E+03   0.326E-17 0.223E-17 -.192E+03   -.108E-18 -.968E-19 0.270E+03
   -.786E-05 -.125E-04 0.152E+03   0.201E-17 0.302E-17 -.192E+03   -.813E-19 0.363E-18 0.270E+03
   -.262E-05 -.559E-05 0.152E+03   0.315E-17 0.460E-17 -.192E+03   0.271E-19 0.391E-19 0.270E+03
 -----------------------------------------------------------------------------------------------
   -.590E-04 -.110E-03 -.104E+03   0.346E-18 0.506E-17 0.455E-12   0.745E-19 -.437E-18 0.354E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.23063        -0.000000      0.000000   -375.046060
      0.00000      0.00000      8.46296         0.000000     -0.000000   -375.046060
      0.00000      0.00000     12.69528        -0.000000     -0.000000   -375.046060
      0.00000      0.00000     16.92761        -0.000000     -0.000000   -375.046060
      0.00000      0.00000      1.07976        -0.000000     -0.000000    162.388998
      0.00000      0.00000      5.31208        -0.000000     -0.000000    162.388998
      0.00000      0.00000      9.54441        -0.000000     -0.000000    162.388998
      0.00000      0.00000     13.77673        -0.000000      0.000000    162.388998
      0.00000      0.00000      3.08417        -0.000000     -0.000000    212.657061
      0.00000      0.00000      7.31649        -0.000000     -0.000000    212.657061
      0.00000      0.00000     11.54882         0.000000      0.000000    212.657061
      0.00000      0.00000     15.78114         0.000000      0.000000    212.657061
 -----------------------------------------------------------------------------------
    total drift:                               -0.000059     -0.000110    259.538957


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -94.95419130 eV

  energy  without entropy=      -94.95419130  energy(sigma->0) =      -94.95419130
  enthalpy is  TOTEN    =       -94.94468151 eV   P V=        0.00950979



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


    POTLOK:  cpu time    8.9691: real time    9.0280


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


     LOOP+:  cpu time  546.2441: real time  549.5939
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   747123. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9390. kBytes
   fftplans  :     240207. kBytes
   grid      :     435626. kBytes
   one-center:          1. kBytes
   HF        :          4. kBytes
   nonlr-proj:        197. kBytes
   wavefun   :      31698. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      610.707
                            User time (sec):      576.258
                          System time (sec):       34.448
                         Elapsed time (sec):      614.401
  
                   Maximum memory used (kb):     1024644.
                   Average memory used (kb):           0.
  
                          Minor page faults:       722753
                          Major page faults:            0
                 Voluntary context switches:         2662
