 vasp.5.3.5 31Mar14 (build Nov 21 2014 12:36:43) gamma-only

 executed on             LinuxIFC date 2015.08.30  04:49:33
 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 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, 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 GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 -----------------------------------------------------------------------------

 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 3.1, (03/28/14)

 CHAIN: initializing optimizer

 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

 POSCAR:  C H
  positions in direct lattice
  velocities in cartesian coordinates



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


 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 .


 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=      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 = 0.0010     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



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


 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


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


  energy-cutoff  :      400.00
  volume of cell :     3375.00
      direct lattice vectors                 reciprocal lattice vectors
    15.000000000  0.000000000  0.000000000     0.066666667 -0.000000000 -0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667 -0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.000000000 15.000000000 15.000000000     0.066666667  0.066666667  0.066666667



 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)
   0.47718805  0.50916798  0.53532680
   0.44760021  0.56931297  0.56431133
   0.44656562  0.45067281  0.56657325
   0.54930657  0.51086531  0.54682452
   0.46546001  0.50570312  0.46330105

 position of ions in cartesian coordinates  (Angst):
   7.15782079  7.63751969  8.02990194
   6.71400312  8.53969456  8.46466988
   6.69848424  6.76009211  8.49859882
   8.23959848  7.66297963  8.20236784
   6.98190014  7.58554673  6.94951581



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


 use seriel FFT for wavefunctions x direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   30723

 maximum and minimum number of plane-waves per node :     30723    30723

 maximum number of plane-waves:     30723
 maximum index in each direction:
   IXMAX=   24   IYMAX=   24   IZMAX=   24
   IXMIN=    0   IYMIN=  -24   IZMIN=  -24

 WARNING: aliasing errors must be expected set NGX to  98 to avoid them
 WARNING: aliasing errors must be expected set NGY to  98 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  98 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    82726. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       6393. kBytes
   fftplans  :      10788. kBytes
   grid      :      35046. kBytes
   one-center:          7. kBytes
   wavefun   :        492. kBytes

     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 49   NGY = 49   NGZ = 49
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of 117649 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          132 (set IRDMAX)


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



 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.15782      7.63752      8.02990         0.005459     -0.010492     -0.003292
      6.71400      8.53969      8.46467        -0.000775     -0.002297      0.004830
      6.69848      6.76009      8.49860        -0.002749      0.008215     -0.000546
      8.23960      7.66298      8.20237         0.000573      0.005187      0.002432
      6.98190      7.58555      6.94952        -0.002508     -0.000614     -0.003424
 -----------------------------------------------------------------------------------
    total drift:                                0.000887     -0.000519     -0.000725


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.09876773 eV

  energy  without entropy=      -24.12364199  energy(sigma->0) =      -24.10705915


############################ 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   -47.756815   14.634019  -10.647326    9.621518  -13.818017    1.828436    3.062089    4.942779   -2.977414   28.688628    1.151633    4.214077    6.384581   -6.910414    7.582226
  1Y    20.619545  -55.522461   20.810711  -13.431294   23.229121    4.008108    4.516680   22.101997  -13.759363   -6.798432    5.063403   -4.836207   -4.906498    5.127939   -6.223249
  1Z   -10.919188   14.208741  -48.396535   -2.584162    4.942953    2.265871    1.921398  -14.155106   10.371696    7.500020   -7.337238    7.030365    4.081932    2.340651   28.728603
  2X     8.958976  -14.843976    0.835259  -12.980899   11.466075   -0.985772    4.423601    2.613247    3.183241    0.789745   -7.197522   -1.342670   -1.191423    7.962175   -1.690057
  2Y   -15.402818   26.202888    0.235487   11.544319  -26.686498   -3.174253   -4.321901    2.602718    2.425274    2.870022    2.375792   -1.951348    5.310378   -4.494899    2.464839
  2Z    -1.358848    4.582925    3.645039   -0.374177   -4.057066  -18.715808   11.411268   -4.308336    4.677552   -1.210104  -10.386181    7.815779   -8.468139   14.168659    2.577437
  3X     4.508385    5.569756   -1.253823    4.528360   -4.224893   11.369723  -19.231119   -4.298469   -0.075824    2.790008   13.723837   -8.964866    7.404366  -10.770231   -1.075210
  3Y     0.226450   24.875514  -15.875476    2.621999    2.534241   -4.453370   -3.330615  -25.571615   11.833743    2.356528   -4.410608    5.535741   -1.874361    2.572468    2.959363
  3Z     0.614466  -15.007267    9.805440    3.153686    2.449931    4.538758   -0.732079   11.806109  -13.600268   -1.581786    8.082587   -1.651056   -1.454288   -7.331360    0.907126
  4X    28.979224   -7.785259    9.508114    0.669602    3.017579   -1.886082    2.601097    1.878017   -1.187046  -31.628475    0.197352   -4.609003   -0.621447    2.692311   -1.825982
  4Y    -2.564306    4.348278   -4.651322   -6.527860    2.705902   -9.506731   12.958828   -3.261651    6.448757    0.130859  -14.320021    6.103033   -3.997520   10.527493    1.606264
  4Z     7.513486   -5.531654    5.188483   -1.244234   -1.770789    7.784656   -9.518610    5.229421   -1.548252   -4.839798    6.890465  -11.023132    8.089155   -4.817443   -0.401754
  5X     4.609434   -5.993117    7.195130   -1.151345    5.114229   -9.123114    7.518353   -1.771100   -1.354597   -0.357376   -4.077416    8.204544  -10.619066    6.727404   -4.921963
  5Y    -3.862239    4.669297   -1.384504    6.246225   -3.232988   13.369064   -9.994634    2.860037   -6.636761    1.770130   10.585789   -4.792782    5.840518  -14.882135   -0.555016
  5Z     9.543295   -6.998664   28.976044   -1.390214    1.984643    2.194863   -1.530638    2.894706    0.928968   -1.798796    2.286903   -0.538499   -4.823647   -0.167588  -31.561376


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