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....@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@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/
_______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users