 vasp.5.2.11 18Jan11 complex
 executed on             LinuxIFC date 2015.09.01  13:06:43
 running on   16 nodes
 distr:  one band on    1 nodes,   16 groups


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 INCAR:
 POTCAR:   PAW_GGA C 05Jan2001
 POTCAR:   PAW_GGA H 07Jul1998
 POTCAR:   PAW_GGA C 05Jan2001
   VRHFIN =C: s2p2
   LEXCH  = 91
   EATOM  =   147.4688 eV,   10.8386 Ry

   TITEL  = PAW_GGA C 05Jan2001
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =     .000    partial core radius
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz
   RCORE  =    1.500    outmost cutoff radius
   RWIGS  =    1.630; RWIGS  =     .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   =     .000
   RMAX   =    2.266    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
   QCUT   =   -5.516; QGAM   =   11.033    optimization parameters

   Description
     l     E      TYP  RCUT    TYP  RCUT
     0   .000     23  1.200
     0   .000     23  1.200
     1   .000     23  1.500
     1  2.500     23  1.500
     2   .000      7  1.500
  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
  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_GGA H 07Jul1998
   VRHFIN =H: ultrasoft test
   LEXCH  = 91
   EATOM  =    12.5313 eV,     .9210 Ry

   TITEL  = PAW_GGA H 07Jul1998
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =     .000    partial core radius
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz
   RCORE  =    1.100    outmost cutoff radius
   RWIGS  =     .700; RWIGS  =     .370    wigner-seitz radius (au A)
   ENMAX  =  250.000; ENMIN  =  200.000 eV
   RCLOC  =     .701    cutoff for local pot
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  400.000
   RMAX   =    2.174    core radius for proj-oper
   RAUG   =    1.200    factor for augmentation sphere
   RDEP   =    1.112    core radius for depl-charge
   QCUT   =   -5.749; QGAM   =   11.498    optimization parameters

   Description
     l     E      TYP  RCUT    TYP  RCUT
     0   .000     23  1.100
     0   .500     23  1.100
     1  -.300     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

 PAW_GGA C 05Jan2001                    :
 energy of atom  1       EATOM= -147.4688
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
 PAW_GGA H 07Jul1998                    :
 energy of atom  2       EATOM=  -12.5313
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)


 POSCAR:  C H
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        7
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer

 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0



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 ion  position               nearest neighbor table
   1  0.477  0.509  0.535-   2 1.10   3 1.10   4 1.10   5 1.10
   2  0.448  0.569  0.564-   1 1.10
   3  0.447  0.451  0.567-   1 1.10
   4  0.549  0.511  0.547-   1 1.10
   5  0.465  0.506  0.463-   1 1.10

  LATTYP: Found a simple cubic cell.
 ALAT       =    15.0000000000

  Lattice vectors:

 A1 = (  15.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  15.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  15.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


Analysis of symmetry for initial positions (statically):

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .


 KPOINTS: Automatic Mesh

Automatic generation of k-mesh.

 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


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 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 512000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1990
   dimension x,y,z NGX =    80 NGY =   80 NGZ =   80
   dimension x,y,z NGXF=   160 NGYF=  160 NGZF=  160
   support grid    NGXF=   160 NGYF=  160 NGZF=  160
   ions per type =               1   4
 NGX,Y,Z   is equivalent  to a cutoff of   8.87,  8.87,  8.87 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  17.73, 17.73, 17.73 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    73 NGY =   73 NGZ =   73
 SYSTEM =  Pd111
 POSCAR =   C H

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  400.0 eV  29.40 Ry    5.42 a.u.  24.46 24.46 24.46*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   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=      1    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =     97    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    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  = 0.0150    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=  -0.514E-26a.u.
   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
  Ionic Valenz
   ZVAL   =   4.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights
   VCA    =   1.00  1.00
   NELECT =       8.0000    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 =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     48    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      T    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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     675.00      4555.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.218280  0.412489  0.648264  0.047646
  Thomas-Fermi vector in A             =   0.996232

 Write flags
   LWAVE  =      T    write 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)


 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     =    91    GGA type
   LEXCH   =     7    internal setting for exchange type
   VOSKOWN=      1    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
   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
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field



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 finite differences
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band
 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           12
 reciprocal scheme for non local part
 calculate Harris-corrections to forces
   (improved forces if not selfconsistent)
 use gradient corrections
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.15782      7.63752      8.02990         0.005432     -0.010490     -0.003315
      6.71400      8.53969      8.46467        -0.000780     -0.002283      0.004837
      6.69848      6.76009      8.49860        -0.002744      0.008204     -0.000537
      8.23960      7.66298      8.20237         0.000601      0.005181      0.002440
      6.98190      7.58555      6.94952        -0.002509     -0.000612     -0.003425
 -----------------------------------------------------------------------------------
    total drift:                                0.000896     -0.000486     -0.000729


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  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.098768 eV

  energy  without entropy=      -24.123642  energy(sigma->0) =      -24.107059



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 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z          4X          4Y          4Z          5X          5Y          5Z
  1X   -47.762604   14.632771  -10.645824    9.624270  -13.821177    1.829251    3.062756    4.945904   -2.979701   28.688762    1.154612    4.211989    6.386817   -6.912111    7.584285
  1Y    20.624593  -55.526541   20.811037  -13.432145   23.230739    4.008291    4.514930   22.102922  -13.759883   -6.799881    5.064217   -4.836596   -4.907497    5.128663   -6.222849
  1Z   -10.920978   14.211855  -48.398982   -2.584688    4.943957    2.264335    1.925411  -14.156230   10.372470    7.498753   -7.341337    7.031646    4.081502    2.341755   28.730531
  2X     8.957540  -14.842725    0.835549  -12.978304   11.460950   -0.988361    4.426831    2.617677    3.180955    0.784796   -7.198428   -1.343072   -1.190862    7.962526   -1.685070
  2Y   -15.395538   26.200283    0.240680   11.544929  -26.690425   -3.177683   -4.320826    2.607453    2.422419    2.861541    2.376264   -1.954070    5.309894   -4.493575    2.468653
  2Z    -1.357091    4.582754    3.648356   -0.375062   -4.056721  -18.716696   11.410868   -4.308804    4.677534   -1.209818  -10.386446    7.815298   -8.468896   14.169217    2.575508
  3X     4.506317    5.568023   -1.252957    4.526127   -4.218813   11.372749  -19.233490   -4.303233   -0.073234    2.797370   13.724328   -8.963860    7.403676  -10.770304   -1.082698
  3Y     0.227801   24.881333  -15.879942    2.619716    2.537716   -4.451020   -3.332694  -25.578420   11.837950    2.360987   -4.411929    5.537681   -1.875810    2.571300    2.955332
  3Z     0.617134  -15.006296    9.806515    3.158164    2.440363    4.534896   -0.727900   11.815547  -13.605865   -1.595091    8.082601   -1.653269   -1.452306   -7.332215    0.917723
  4X    28.978567   -7.790166    9.511265    0.667899    3.020787   -1.885992    2.600425    1.876848   -1.187188  -31.624556    0.198924   -4.608810   -0.622335    2.693607   -1.829275
  4Y    -2.563200    4.351448   -4.652643   -6.527416    2.704530   -9.506499   12.957762   -3.262647    6.449118    0.130310  -14.320052    6.103053   -3.997456   10.526721    1.606971
  4Z     7.513096   -5.529367    5.187481   -1.244549   -1.770522    7.785023   -9.520089    5.226907   -1.546106   -4.837115    6.890375  -11.022358    8.088656   -4.817393   -0.404040
  5X     4.608651   -5.996637    7.193100   -1.150954    5.115056   -9.121089    7.517544   -1.769121   -1.354656   -0.357432   -4.075842    8.204166  -10.617809    6.726543   -4.921521
  5Y    -3.862395    4.669231   -1.383073    6.245865   -3.233025   13.368578   -9.994640    2.859552   -6.636532    1.770754   10.585980   -4.792977    5.840417  -14.881738   -0.555994
  5Z     9.549772   -7.006443   28.983999   -1.392508    1.989001    2.196368   -1.531620    2.896351    0.926074   -1.800640    2.287990   -0.541162   -4.825003   -0.166898  -31.565279


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