Hey all,
Running LOPTICS Calculations I've been trying to find out where the dynamic dielectric matrix converges with respect to k-points.
I'm running on a slab that has dimensions 1x1x4, so I've been setting my k-point meshes as close to 4x4x1 as possible. So with Monkhorst-Pack I go 4x4x2,8x8x2,12x12x4,16x16x4,20x20x6 and now I'm at 24x24x6, and VASP crashes during the job.
Now with high k-point meshes I get the OOM error quite a bit, and when that happens I just up the number of processors I'm using and it works fine. However, I just get a segmentation fault error with this calculation
The last line of my OUTCAR is
LOOP+: cpu time 1355.54: real time 1364.86
The last lines of the VASP outfile is
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction 1
direction 2
direction 3
and the standard error file
MPT: MPI_COMM_WORLD rank 208 has terminated without calling MPI_Finalize()
aborting job
MPT: Received signal 9
/opt/sgi/mpt/mpt-2.07/bin/mpiexec_mpt: line 335: 473490 Segmentation fault
Increasing the number of processors, as well as fiddling with NPAR and KPAR does not change anything, it always results in this same error.
Here is the INCAR
SYSTEM = slab.nisi-csi.cvg.kpm
Starting Parameters
ISTART = 2
ICHARG = 1
LREAL = Auto
LWAVE = .FALSE.
LCHARG = .FALSE.
LOPTICS = .TRUE.
NPAR = 8
KPAR = 4
Electronic Relaxation Parameters
ALGO = N
NELM = 250
EDIFF = 1e-2
Ionic Relaxation Parameters
NSW = 0
IBRION = 2
ISIF = 3
EDIFFG = 1e-3
Job Parameters
ISMEAR = -5
# SIGMA = 0.2
NBANDS = 512
NEDOS = 4000
# CSHIFT = 0.1
ENCUT = 300
What else can I do to get around this?
VASP crashes while writing dielectric matrix (high k-point mesh)
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hachteja
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VASP crashes while writing dielectric matrix (high k-point mesh)
Last edited by hachteja on Mon Sep 02, 2013 6:58 pm, edited 1 time in total.
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support_vasp
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Re: VASP crashes while writing dielectric matrix (high k-point mesh)
Hi,
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