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Range-separated DFT functionals

Posted: Tue Jul 08, 2014 12:15 am
by ashwin
Does anyone know if it is possible to use a RSH such as LC-wPBE or LC-wPBE0 in VASP?

From reading the source code, it would appear that setting LRHFCALC=.TRUE. will allow for semi-local short range exchange and long-range HF exchange. But setting this tag also sets a default value of AEXX=1.0; this would seem to correspond to a default full-HF calculation, unless somehow in conjunction with LRHFCALC=.TRUE., AEXX now controls the fraction of short-range semi-local exchange. Presumably, AEXX can also be set in the INCAR but I am confused by the default value to begin with.

Re: Range-separated DFT functionals

Posted: Thu Sep 12, 2024 9:05 am
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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