segmentation fault
Posted: Wed Nov 07, 2012 2:43 pm
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
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