 vasp.5.3.3 18Dez12 (build Mar 07 2013 13:47:14) complex

 executed on             LinuxIFC date 2015.09.01  12:42:20
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


 INCAR:
 POTCAR:   PAW_GGA C 05Jan2001
 POTCAR:   PAW_GGA H 07Jul1998

 -----------------------------------------------------------------------------
|                                                                             |
|           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 that you set                      |
|        NPAR = 4 - approx SQRT( number of cores)                             |
|      (number of cores/NPAR must be integer)                                 |
|      This setting will greatly improve the performance of VASP for DFT.     |
|      The default NPAR=number of cores 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 hybrid, GW and RPA       |
|      calculations.                                                          |
|                                                                             |
 -----------------------------------------------------------------------------

 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



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


 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)


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 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 PRICEL returns:
 Original cell was already a primitive cell.


 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 dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


 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 constrained configuration has the point symmetry C_1 .


 irot  :   1
 --------------------------------------------------------------------
 isymop:   1   0   0
           0   1   0
           0   0   1

 gtrans:     0.0000000     0.0000000     0.0000000

 ptrans:     0.0000000     0.0000000     0.0000000
 rotmap:
 (   1->   1)  (   2->   2)  (   3->   3)  (   4->   4)  (   5->   5)


 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     0.000000     1.000000     0.000000     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 t-inv F


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




 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
   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=      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.
   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
  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;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-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
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   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
   DQ        =  0.001000  dq finite difference perturbation B field


############################ A LOT OF LINES WERE REMOVED HERE ############################


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.15782      7.63752      8.02990         0.005431     -0.010493     -0.003314
      6.71400      8.53969      8.46467        -0.000742     -0.002358      0.004805
      6.69848      6.76009      8.49860        -0.002711      0.008279     -0.000578
      8.23960      7.66298      8.20237         0.000513      0.005184      0.002423
      6.98190      7.58555      6.94952        -0.002491     -0.000612     -0.003335
 -----------------------------------------------------------------------------------
    total drift:                                0.000897     -0.000483     -0.000728


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.09876768 eV

  energy  without entropy=      -24.12364179  energy(sigma->0) =      -24.10705905


############################ A LOT OF LINES WERE REMOVED HERE ############################


 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z          4X          4Y          4Z          5X          5Y          5Z
  1X   -47.757096   14.633942  -10.647164    9.621707  -13.817987    1.828746    3.061747    4.942768   -2.977456   28.688817    1.152009    4.213817    6.384825   -6.910732    7.582057
  1Y    20.619530  -55.522418   20.810818  -13.431261   23.229043    4.008125    4.516629   22.102038  -13.759402   -6.798433    5.063462   -4.836288   -4.906466    5.127875   -6.223252
  1Z   -10.918835   14.208006  -48.396807   -2.584387    4.943337    2.265767    1.921441  -14.155111   10.371913    7.500086   -7.337295    7.030579    4.081695    2.341063   28.728548
  2X     8.959010  -14.844000    0.835241  -12.980915   11.466109   -0.985757    4.423574    2.613226    3.183257    0.789761   -7.197506   -1.342664   -1.191430    7.962171   -1.690077
  2Y   -15.402830   26.202893    0.235501   11.544319  -26.686496   -3.174254   -4.321902    2.602709    2.425277    2.870038    2.375800   -1.951347    5.310375   -4.494906    2.464823
  2Z    -1.358840    4.582943    3.645047   -0.374176   -4.057078  -18.715817   11.411270   -4.308337    4.677550   -1.210114  -10.386186    7.815779   -8.468140   14.168658    2.577440
  3X     4.508388    5.569760   -1.253823    4.528363   -4.224901   11.369719  -19.231116   -4.298463   -0.075828    2.789998   13.723836   -8.964867    7.404368  -10.770233   -1.075200
  3Y     0.226445   24.875514  -15.875477    2.622000    2.534241   -4.453371   -3.330613  -25.571613   11.833744    2.356529   -4.410609    5.535741   -1.874360    2.572468    2.959363
  3Z     0.614457  -15.007268    9.805445    3.153692    2.449922    4.538753   -0.732073   11.806117  -13.600273   -1.581789    8.082588   -1.651057   -1.454287   -7.331359    0.907132
  4X    28.979235   -7.785254    9.508116    0.669609    3.017560   -1.886092    2.601102    1.878030   -1.187053  -31.628499    0.197352   -4.609006   -0.621447    2.692311   -1.825965
  4Y    -2.564314    4.348276   -4.651324   -6.527862    2.705911   -9.506726   12.958824   -3.261659    6.448761    0.130873  -14.320020    6.103034   -3.997521   10.527491    1.606255
  4Z     7.513485   -5.531656    5.188487   -1.244236   -1.770785    7.784657   -9.518610    5.229419   -1.548252   -4.839794    6.890465  -11.023132    8.089154   -4.817443   -0.401761
  5X     4.609434   -5.993119    7.195127   -1.151346    5.114230   -9.123112    7.518353   -1.771099   -1.354597   -0.357375   -4.077414    8.204544  -10.619066    6.727403   -4.921962
  5Y    -3.862233    4.669302   -1.384505    6.246224   -3.232988   13.369063   -9.994636    2.860034   -6.636759    1.770128   10.585787   -4.792782    5.840517  -14.882135   -0.555018
  5Z     9.543300   -6.998682   28.976032   -1.390205    1.984627    2.194860   -1.530629    2.894733    0.928954   -1.798826    2.286907   -0.538505   -4.823640   -0.167586  -31.561341


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