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

Problems running VASP: crashes, internal errors, "wrong" results.


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ixfr
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Posts: 1
Joined: Mon Dec 23, 2013 8:09 am

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

#1 Post by ixfr » Mon Dec 23, 2013 9:07 am

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
Last edited by ixfr on Mon Dec 23, 2013 9:07 am, edited 1 time in total.

support_vasp
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Posts: 1817
Joined: Mon Nov 18, 2019 11:00 am

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

#2 Post by support_vasp » Tue Sep 10, 2024 2:37 pm

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


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