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DFT-D2 of vasp 5.2.12

Posted: Tue Feb 18, 2014 2:41 pm
by zhu
Dear All,

I try to use vdw-df1 and vdw-df2 functionals on vasp 5.2.12 but fail. I directly copy the kernel to the job directory. My system contains 15 atoms and the error is segmentation fault. If I remove vdw tags, vasp works well. Following is my INCAR and output from vasp. Thank you for your help.

INCAR

SYSTEM=ZnO
ISTART=0
ICHARG=2
ISPIN=2
PREC=Accurate
NPAR=4

NELM=200
ALGO=N
LREAL=.F.
EDIFF=1E-6
LUSE_VDW=.T.
AGGAC=0.0000
GGA=RE

IBRION=2
NSW=200
ISIF=3
ENCUT=420
EDIFFG=-1E-2

ISMEAR=-5
SIGMA=0.1

output

running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.5.2.12 11Nov11 complex

POSCAR found type information on POSCAR Si
POSCAR found : 1 types and 2 ions

-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have switched on vdW-DFT. |
| This routine was written and supplied by Jiri Klimes. |
| We recommed that you carefully read and cite the following |
| publication |
| J. Klimes, D.R. Bowler, A. Michelides |
| J. Phys.: Cond Matt. 22 022201 (2010) |
| J. Klimes, D.R. Bowler, A. Michelides |
| Phys. Rev. B. 83, 195131 (2011) |
| and references therein. |
| |
-----------------------------------------------------------------------------


-----------------------------------------------------------------------------
| |
| 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 |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 00000000004A657B Unknown Unknown Unknown
vasp 000000000049F442 Unknown Unknown Unknown
vasp 0000000000559E3B Unknown Unknown Unknown
vasp 0000000000554E0B Unknown Unknown Unknown
vasp 000000000065882D Unknown Unknown Unknown
vasp 0000000000826FF1 Unknown Unknown Unknown
vasp 0000000000450A33 Unknown Unknown Unknown
vasp 00000000004317AC Unknown Unknown Unknown
libc.so.6 00002AEAABA9576D Unknown Unknown Unknown
vasp 00000000004316A9 Unknown Unknown Unknown

DFT-D2 of vasp 5.2.12

Posted: Tue Feb 18, 2014 2:44 pm
by zhu
Sorry, the title should be "vdW-DF problem of vasp".