Dear all,
I am trying to optimize (scf calculation) the metal nanosheets. I am getting the following error:
running on 32 nodes
distr: one band on 1 nodes, 32 groups
vasp.4.6.26 15Dec04 complex
POSCAR found : 1 types and 2 ions
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 000000000056BDE0 Unknown Unknown Unknown
vasp 00000000004306D7 Unknown Unknown Unknown
vasp 000000000042092A Unknown Unknown Unknown
libc.so.6 000000304541C3FB Unknown Unknown Unknown
vasp 000000000042086A Unknown Unknown Unknown
--------------------------------------------------------------------------
mpirun has exited due to process rank 4 with PID 6668 on
node localhost.localdomain exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
Can anyone help me? Your suggestions may help me a lot?
Thanking you.
Vipin
"PSMAXN for non-local potential too small"
Try lowering your ENCUT parameter (how large is it, and what are the defaults in your POTCAR?), this error indicates that you go out of bounds for an array related to the potential, which is related to the cutoff energy.
Dear Danny,
Thanks to your suggestions. I have already applied it: the default energy in the POTCAR file is:ENMAX 228 and EMIN 171 ev
Initially, I tried it with 500 ev then reduced to 220 ev, still the same problem persists. My INCAR file is
SYSTEM = Rhodium
LREAL = .FALSE
PREC = Accurate
ISTART = 0
ICHARG = 2
ENCUT = 220.0
EDIFF = 1E-7
EDIFFG = -0.005
NSW = 1000
IBRION = 2
POTIM = 0.05
ISIF = 2
ISMEAR = 2
SIGMA = 0.2
ISYM = 2
SYMPREC = 1E-9
I am using Monkhorst pack with 11 x 11 x 1.
Can you please suggest me what mistake I am doing at this point.
Thanking you,
Vipin
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