I think I've misunderstood your statements, probably I've told you things that you already know... About the specific case of bogus PPs and the tricks of the trade, I would trust Paolo, of course.
GS >> Here's my question. I know that it's problematic to mix different kinds of >> PP's in the same calculation, > > What do you mean by different kinds? You can safely mix ultrasoft and > norm-conserving PPs, for instance. > > You cannot mix different exchange-correlation functionals, obviously. > >> and, of course, pw.scf gives a fatal error >> when I try. > > Of course it does, but just because it is wrong (not just "problematic") to > mix PPs made for different XC functionals. > >> Will I get into trouble if I override this by using >> input_dft='pw91', so that I can use the PZ PP's for the pseudo-H's ? > > This would be "incautious", to use an euphemism... > >> I'm >> interested mainly in adsorption energies, which are the differences in >> energies between bare and adsorbate-covered slabs. Will any errors incurred >> by mixing PP's cancel in the difference. > > There are no additional errors from "mixing" PPs of same XC functional other > than those coming from the intrinsic PP approximations. > > HTH > > GS > >> As always, thanks for your help and advice. >> >> Victor M. Bermudez >> Code 6876 >> U.S. Naval Research Laboratory >> 4555 Overlook Ave., S.W. >> Washington, DC 20375-5347 > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120522/8dd3f140/attachment.htm
