[Pw_forum] projwfc.x crashes when natomwfc iz zero
jure.varlec at ki.si
Tue Jun 30 17:56:29 CEST 2015
On Tue, 30 Jun 2015 17:04:50 +0200
Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> it is (I guess but I am quite sure) for a very specific reason: there
> are no atomic wavefunctions. These are read from pseudopotential
> files, but not all PP files contain them. Most computations do not
> use, or anyway do not require, them. Projection on atomic
> wavefunctions, of course, requires at least one of them.
I see. Looking at the UPF file, it does say has_wfc="F"; now I know
what it means. So I'm off to find another program to generate
pseudopotentials using libxc (I wish to experiment with van der Waals
functionals). Suggestions welcome :)
Thank you very much for a quick and concise explanation.
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