[Pw_forum] Van der Waals interactions
p.giannozzi at gmail.com
Fri Oct 27 22:43:43 CEST 2017
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
On Fri, Oct 27, 2017 at 10:12 PM, Saif Ullah <kiterunner7 at gmail.com> 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 <elefthe at mail.ntua.gr
> > wrote:
>> 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
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Pw_forum mailing list
> Pw_forum at pwscf.org
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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