[QE-users] Van der Waals with LDA functional

[Hande Toffoli]

Dear Antoine,

First off, the community appreciates if you include your affiliation.

Concerning your question, it doesn't sound like a problem that would
require vdW corrections, since the chemistry is predominantly dictated by
covalent bonds. Why don't you look at similar problems studied in
literature?

Best
Hande

On Fri, Sep 7, 2018 at 8:40 AM JAY Antoine <Antoine.JAY at isae-supaero.fr>
wrote:

> Dear community,
> Is it possible to know if I need to take Van der Waals interactions into
> account by only looking at the scf output done with LDA functional?
> If no, what is the fastest way to know if I need them?
> My system is implantation of Sb in silicon.
>
> Thank you very much,
>
> Regards,
>
> Antoine Jay _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06800, Turkey
Tel : +90 312 210 3264
https://www.compmatsci.com/
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