No, currently there is no such feature. Paolo
On Fri, Jun 14, 2019 at 12:25 PM A.M. Shipley <[email protected]> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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