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Help me to calculate the elastic constant please.

Posted: Wed May 25, 2011 1:01 pm
by Narasuk.P
Dear VASP master and all user
Now I'm trying to calculate the elastic constant of some cubic perovskite by VASP. But for the first time it takes more time to run (more than 50 h.). I think because of setting of INCAR file such as...
ISMEAR = -5
SIGMA = 0.02

NSW = 80
!POTIM = 0.1
IBRION = 6 ! IBRION = 6 for calculate the elastic const. in VASP 5. up.
NELMIN = 8
EDIFF = 1E-6
EDIFFG = 1E-5
ISYM = 2
SYMPREC = 1E-6
ENCUT = 600 ! EMIN Oxygen
LREAL=.FALSE.
ISIF = 4 ! calculate force, stress tensor, relax ion, change cell chape but not change cell volume.
NFREE = 4
PREC = High

for this INCAR file I uesd it takes more time to run.
So somebody please tell me what's happen?

Thank a lot for helping
Best regard

Re: Help me to calculate the elastic constant please.

Posted: Wed Sep 11, 2024 2:41 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.

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