[QE-users] Custom xc functionals

[Paolo Giannozzi]

No, currently there is no such feature.

Paolo

On Fri, Jun 14, 2019 at 12:25 PM A.M. Shipley <ams277 at cam.ac.uk> wrote:

> Dear all,
>
> Is there some way to use "custom" exchange-correlation functionals in
> QE? For example, in CASTEP, as well as using the standard functionals,
> you are able to define something such as
>
> %block xc_definition
> LDA-X   0.20127148358147
> B88_X   0.79872851641853
> LYP_C   0.61544187700225
> LDA-C   0.38455812297775
> %endblock xc_definition
>
> where you mix together fractions of different standard functionals. I
> ask this because I have some custom exchange-correlation functionals
> that have been carefully fitted to work in a certain situation (in fact
> one of them is defined by the ratios given above).
>
> I know developers on other codes have somewhat hidden features like this
> away in order to discourage users from just fiddling with ratios until
> they get the answers they want/expect with no real meaning behind them,
> so I thought I'd check here if such a feature exists.
>
> Best wishes,
> Alice
>
> Department of Physics
> University of Cambridge
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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