If you haven't already done it, add a small smearing, as for a metal, even if the system is an insulator.
Paolo On Mon, Mar 16, 2020 at 3:00 PM Weißhoff, Laura < [email protected]> wrote: > Dear QE Users, > > > I have a question regarding the Topic "Advices on ralaxing perovskite > supercells" from Luiz G. D. Silveira. > > > Since I am trying to relax a perovskite as well and it neither works for > me, I was wondering if there was a solution for the Problem and if you can > help me as well. > > > Thanks in advance and best regards, > > Laura > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > 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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
