> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120522/91bd31f7/attachment-0001.htm
