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NPAR changes the result of static calculation for hexagonal structure,please help me.

Posted: Mon Dec 23, 2013 9:07 am
by ixfr
The problem occurs when I remove the NPAR tag or set NPAR = 16 (my total cores on 1 node) for calculation with a hcp structure. There is no problem when I do the same thing with a bcc structure calculation. The version of vasp is 5.3.2 compiled by intel Fortran MKL and openMPI.
Here is the problem example:

INCAR:
#NPAR = 4
START = 0 ; ICHARG=2
ISMEAR = 1 ; SIGMA = 0.1
ENCUT = 540

KPOINTS:
kpoints
0
G
17 17 9
0 0 0

POSCAR:
Ti
0.995299445925415
2.9505999088000001 0.0000000000000000 0.0000000000000000
-1.4752999544000001 2.5552944773999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.6788001059999997
Ti
2
Direct
0.3333333429999996 0.6666666870000029 0.2500000000000000
0.6666666269999979 0.3333333129999971 0.7500000000000000

POTCAR: paw_pbe Ti_sv

Re: NPAR changes the result of static calculation for hexagonal structure,please help me.

Posted: Tue Sep 10, 2024 2:37 pm
by support_vasp

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.

Best wishes,

VASP