Dear All,
I'm a new user of VASP. I'm trying to calculate the band gap of Si as described in:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.4709
But at the second step I face a segmentation fault as follows:
vasp.5.2.2 15Apr09 complex
POSCAR found : 1 types and 2 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of bands has changed, file: 316 present: 64
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 1 present: 50
trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)
Segmentation fault
Can anybody suggest something about it?
My INCAR file looks like the following:
SYSTEM = Si
NWRITE = 2
IALGO = 48 ! uncomment this line to get timings
NELM = 13
GGA = PE ! ionic relaxation at GGA/PBE
ENMAX = 140 eV ; IALGO = -1 ; NELMIN = 3 ; NELMDL = 7
NGX=57 ; NGY=57 ; NGZ=57 ; NGXF=48 ; NGYF=48 ; NGZF=48
NBANDS=64
NSIM =4
LREAL = .FALSE. real space projections
BMIX = 2.5 mixing parameter
ISYM = 0 switch of symmetry
EDIFF = 1E-4
LWAVE=.TRUE.
LCHARG=.FALSE.
ICHARGE = 11
Ionic Relaxation
NSW = 0 number of steps for IOM
NBLOCK = 1 ; KBLOCK = 5
SMASS = 0.5 Nose mass-parameter (am)
POTIM = 5.00 time-step for ion-motion
TEBEG = 0 temperature
EDIFFG = -0.01
IBRION = -1
PC-function
APACO = 10.0 distance for P.C.
Mass of Ions in am
POMASS = 28.085
ZVAL = 14.00
DOS related values:
ISMEAR = 0 ; SIGMA = 0.1
EMIN = -15 ; EMAX = 0
SGI Origin optimized values:
LPLANE = .TRUE.
NPAR = 4
Thanks indeed in advance for your kind help.
cook
segmentation fault
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captaincook
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segmentation fault
Last edited by captaincook on Wed Nov 07, 2012 2:43 pm, edited 1 time in total.
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support_vasp
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Re: segmentation fault
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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