Dear Paolo, On Fri, 8 May 2020 at 09:39, Paolo Giannozzi <p.gianno...@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
This change would be very welcome! >> 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. Thanks, I will check on the latest development branch. Best, Michal _______________________________________________ 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