Hi, thanks for the help, how can one access the original file? Regards.
On Tue, Mar 22, 2011 at 11:22 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > > On Mar 22, 2011, at 19:11 , mike at. wrote: > > > for something like B.pz-vbc.UPF, how can i find out from which > > values the pseudo matches the *real* wavefunction? > > if should be written somewhere in the file, but for PPs converted > from another format it is not always present. For a rough estimate, > take the outermost maximum of the valence wave functions; or, > make a PP calculation with ld1.x, compare the all-electron and > pseudo-wavefunctions (if possible on the same electronic > configuration used to generate the PP, if you know it available) > > For B.pz-vbc.UPF: Rc=1.5 for s and p (was written in the original > file) > > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110323/c9314a0b/attachment.htm