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
