I think the code can use both at the same time, but it doesn't seem to me a good idea to add VdW interactions twice: once with non-local functionals, once with semi-empiric corrections
Paolo On Fri, Oct 27, 2017 at 10:12 PM, Saif Ullah <[email protected]> wrote: > As per my limited knowledge, only one option can be used. vdW-df is > non-local, so it does not need C6 etc. > > On Fri, Oct 27, 2017 at 6:10 PM, Eleftheria Gkogkosi <[email protected] > > wrote: > >> Hello, >> >> Is it acceptable to set input_dft='vdw-DF' and then also use >> vdw_corr='DFT-D' in order to adjust london_c6(1) parameters? >> >> Or does one have to choose between a) non local functions (e.g. vdw-DF) >> and b) london correction to the, say, PBE functionals? >> >> -- >> Eleftheria Gkogkosi >> >> Applied Mathematics & Physics Dept. >> National Technical University of Athens >> http://users.ntua.gr/elefthe >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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