 vasp.5.3.5 31Mar14 (build Jun 02 2014 14:54:32) complex                        
  
 executed on             LinuxIFC date 2015.08.19  17:58:53
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   24 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:  Comment                                
  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  0.537-   3 1.09   2 1.09   4 1.09   5 1.11
   2  0.447  0.570  0.563-   1 1.09
   3  0.447  0.450  0.567-   1 1.09
   4  0.549  0.510  0.546-   1 1.09
   5  0.465  0.507  0.464-   1 1.11
 
  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 .
 
 
 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=     24
   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 =   Comment                                

 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 =  0.10E-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
 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           20
 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) 
   0.47722829  0.50913936  0.53674909
   0.44677951  0.56967195  0.56285192
   0.44725191  0.45026859  0.56674698
   0.54945668  0.50975493  0.54639348
   0.46540407  0.50688735  0.46359549
 
 position of ions in cartesian coordinates  (Angst):
   7.15842436  7.63709034  8.05123628
   6.70169266  8.54507928  8.44277885
   6.70877858  6.75402892  8.50120466
   8.24185017  7.64632401  8.19590216
   6.98106100  7.60331019  6.95393233
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   61445

 maximum and minimum number of plane-waves per node :     61445    61445

 maximum number of plane-waves:     61445
 maximum index in each direction: 
   IXMAX=   24   IYMAX=   24   IZMAX=   24
   IXMIN=  -24   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    82625. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      12784. kBytes
   fftplans  :       8135. kBytes
   grid      :      30707. kBytes
   one-center:         15. kBytes
   wavefun   :        984. 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          114 (set IRDMAX)


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


############################ A LOT OF LINES WERE REMOVED HERE ############################
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.15842      7.63709      8.05124        -0.096977      0.028803     -0.357643
      6.70169      8.54508      8.44278         0.000917      0.076169      0.031547
      6.70878      6.75403      8.50120         0.007434     -0.100275      0.055096
      8.24185      7.64632      8.19590         0.063850     -0.013465      0.058190
      6.98106      7.60331      6.95393         0.024777      0.008768      0.212810
 -----------------------------------------------------------------------------------
    total drift:                               -0.002018     -0.003259      0.014170


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.09303615 eV

  energy  without entropy=      -24.11901936  energy(sigma->0) =      -24.10169722
 

############################ 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   -53.624756   -1.129094   24.038869   10.781366   -8.655985  -11.193637   11.613917    8.958533  -11.033288   29.265489   -0.029974    1.351234    1.963983    0.856520   -3.163179
  1Y    -1.932648  -62.519270    2.190523   -3.459334   25.771191   14.022359    4.002110   24.857231  -15.888538    0.763252   14.656042   -0.735508    0.626620   -2.765194    0.411164
  1Z     2.914502    0.530905  -61.355844   -0.338869   12.463922    7.551817   -2.194812  -13.862950    7.765988    2.630328    1.084946   14.025895   -3.011148   -0.216823   32.012144
  2X     9.918886   -8.238930   -3.798981   -9.520543    9.520728    4.985459   -1.482502    1.049041    0.820038    0.717183   -2.398170   -2.009697    0.366976    0.067331    0.003181
  2Y    -6.585551   29.038223   14.216643    8.483244  -26.935918  -11.437338   -0.665760    0.584309    1.469097   -0.965621   -3.369919   -1.702381   -0.266312    0.683304   -2.546022
  2Z    -5.917801   10.431909   -3.319877    8.192289   -9.616358   -0.401886   -4.126120   -1.606353   -1.334942    1.276304    4.838587    0.737394    0.575328   -4.047785    4.319311
  3X     4.678187    4.265032    0.441208   -4.475600   -0.973303   -3.929204   -4.445494   -7.236261    8.544538    2.391614   -2.518287   -3.409464    1.851293    6.462819   -1.647078
  3Y     4.243090   14.767603  -10.107500    0.672046    3.594538   -1.842171   -7.314104  -21.117791   11.114539    1.398689   -0.283303    0.300702    1.000279    3.038954    0.534430
  3Z    -6.126708  -11.323521   -2.408032   -4.389649    1.099255   -1.272970    8.663537   11.046248   -1.528364    1.243745   -5.020600    1.030383    0.609075    4.198617    4.178982
  4X    17.427812    0.412934    2.929995    2.666669   -1.493991    1.268870    2.668782    1.422588    1.252013  -27.850988   -0.353639   -5.561821    5.087725    0.012108    0.110943
  4Y     0.681100    4.330063    0.255320    2.217952    0.055128    4.378597   -2.487132   -0.300439   -4.494845   -0.399589    2.750175   -0.269681   -0.012331   -6.834927    0.130608
  4Z    11.105009   -0.575599    1.998342   -3.708707    0.016819    0.909747   -3.568783    0.357018    1.099692   -5.970557   -0.110141   -4.772966    2.143037    0.311903    0.765185
  5X    -8.681633    0.490793   -0.113436    1.713744   -1.532544    0.544148    1.702339    1.264296    0.559731    5.064033   -0.082380    1.742622    0.201516   -0.140165   -2.733065
  5Y     0.290405   -6.353992    0.426273   -6.825390    2.703610   -4.100220    6.654327    3.000442    4.276857    0.006645   -7.308297    0.318520   -0.125986    7.958238   -0.921431
  5Z     6.229124   -0.150128   31.937456   -3.455424   -2.753392    2.580299   -3.082771    3.504732    2.711584   -0.225336   -0.177526   -5.929920    0.534406   -0.423686  -31.299419
 
 
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