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PBE0 and forced occupation

Posted: Wed Aug 10, 2011 7:38 pm
by emily.t
I'm running a forced occupation calculation in PBE0 and I'm wondering if there is a way to parallelize this calculation. In order for the FERWE and FERDO keywords, I need to set NPAR=1, but in order to get PBE0 to run I need the number of processors = NPAR, so I'm unable to run my calculation on more than one processor. Any thoughts?

Thanks!

Re: PBE0 and forced occupation

Posted: Wed Sep 11, 2024 2:43 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