On Mon, Sep 21, 2020 at 1:13 PM Dhvaneel Visaria < dhvaneel.visa...@iitb.ac.in> wrote:
this convergence issue did not arise for no vdW functional & Grimme-D2 cases > Grimme-D2 has *NO* effect whatsoever on the convergence of the self-consistent procedure. Paolo > What could be the problem? > > Thanks & Regards, > Dhvaneel Visaria > IIT Bombay > > On Mon, 21 Sep 2020 at 15:02, Lorenzo Paulatto <paul...@gmail.com> wrote: > >> > K_POINTS automatic >> > 12 12 1 0 0 0 >> > >> k-point grid which have a dimension multiple of 3 are a frequent cause >> of troubles for graphene. Also, this is probably too coarse. >> >> hth >> >> -- >> Lorenzo Paulatto - Paris >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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