Dear Paolo, Thank you very much. I was looking for nodeless pseudo-orbitals for both 2S and 3S. Best regards, mahmoud
> > On Nov 4, 2011, at 19:32 , Mahmoud Payami Shabestari wrote: > >> If nns=1 for lowest s, nns=2 for lowest p, and so on; what values >> assume nns for the corresponding next_to_lowest states? > > nns=2 for s, nns=3 for p, etc > > Note that there are some serious limitations in the current > algorithm for multiple-channel pseudopotentials: all pseudo-orbitals > are required to be nodeless, so you cannot generate a pseudopotential > using the 2s and 3s bound states, for instance: 3s cannot be nodeless. > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
