[QE-users] TB09, TPSS

[Michal Krompiec]

Dear Paolo,

On Fri, 8 May 2020 at 09:39, Paolo Giannozzi <p.giannozzi at 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