On Thu, May 7, 2020 at 10:33 PM Michal Krompiec <michal.kromp...@gmail.com> wrote:
> it was suggested to start from a density calculated with a different > functional, but when I try to read in PBE density, it complains that it > cannot read the kinetic energy file (which obviously cannot be there). > this can be easily changed, I think: just disable the check and set the kinetic energy density to zero > Should TPSS or SCAN pseudos work better (and where do I get them from)? > I don't think the problem is in the pseudos but in the nasty numerical behavior of meta-GGAs. See for instance here: https://gitlab.com/QEF/q-e/-/issues/32. Note that several bugs have been fixed in the development version. Paolo Thanks, > Michal Krompiec > Merck KGaA > > _______________________________________________ > 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
_______________________________________________ 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