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problem relaxing

Posted: Thu Apr 29, 2010 5:07 am
by bp249507
I am relaxing a system. I am doing CG run in two steps, first letting the volume change and then letting the system relax with fixed volume (used ISIF tag 7 and 2 respectively).
From first step I get new volume so that the pressure is minimum (close to zero)
But when I use the configuration with pressure close to zero and relax the system, the pressure rises again by a lot (I get close to -70KB)
Could you suggest me where I screwed up?

Thanks...

Re: problem relaxing

Posted: Wed Sep 11, 2024 2:23 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