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
NPAR changes the result of static calculation for hexagonal structure,please help me.
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ixfr
- Newbie
- Posts: 1
- Joined: Mon Dec 23, 2013 8:09 am
NPAR changes the result of static calculation for hexagonal structure,please help me.
Last edited by ixfr on Mon Dec 23, 2013 9:07 am, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: NPAR changes the result of static calculation for hexagonal structure,please help me.
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