[Pw_forum] How to use vdW-df in QE?

[Paolo Giannozzi]

On Tue, Oct 24, 2017 at 3:38 PM, Saif Ullah <kiterunner7 at gmail.com> wrote:


> I'm interested in using vdW-df in QE. My simple question is: Can we use
> PBE PPs by just changing the input_dft parameter from pbe to vdW-DF etc,
> just like we do in VASP? Or we need to generate a vdW-DF PPs the way we
> generate for use in SIESTA? Or we need to use revPBE pps?
>

I don't think anybody generated PP's with vdW-DF. The long-range non-local
term should be negligible in atoms anyway. You may use PP's generated with
a functional that is close enough to vdW-DF, then test how they work

Paolo


>
> Can someone provide an input example or a link to generate pps in qe?
>
> Thank you very much.
>
> Regards
> Saif
>
> Department of Physics, UFJF, Brazil
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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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