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 <[email protected]> wrote: > On Tue, 30 Jun 2015 17:04:50 +0200 > Paolo Giannozzi <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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