[QE-users] TB09, TPSS

[Paolo Giannozzi]

On Thu, May 7, 2020 at 10:33 PM Michal Krompiec <michal.krompiec 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


> 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
>
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-- 
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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