[Pw_forum] projwfc.x crashes when natomwfc iz zero

[Paolo Giannozzi]

As a quick-and-dirty solution, you can "borrow" atomic wavefunctions from a
different but similar pseudopotential. You need to tweak the UPF file,
setting the correct number of wavefunctions.

Paolo

On Tue, Jun 30, 2015 at 5:56 PM, Jure Varlec <jure.varlec at ki.si> wrote:

> 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.
>
> Best regards
> Jure
>
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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