as far as i know, you cannot use different PP for the same calculation.. Also, you shouldnot use different functional for the same calculation
regards, Hai-Ping On 9/22/06, ruizhi zhang <rui_zhi_zhang at yahoo.com> wrote: > > Dear all > > I want to calculate PMN, which contains Nb, Mg, Pb, O, within LDA. > However, there is only norm-consevring pseudopotential(NCPP) for Mg. There > is ultrasoft pseudopotentials(USPP) for Pb, O, Nb, i.e. Pb.vdb.UPF, > O.vdb.UPF(as used in example10) and Nb.vdb.UPF( which I generated using > vanderbilt's code), > Can I use Mg's NCPP and other three's USPP together ? > > As a test, I modified Exampel10, changed the Pb.vdb.UPF to Pb.bz-bhs.UPF, > and it gave good results, which is somewhat different from the result of > original exampel. Can these result be considered reliable? > > Thanks in advance > > sincerely > ruizhi zhang > > ------------------------------ > Do you Yahoo!? > Get on board. You're > invited<http://us.rd.yahoo.com/evt=40791/*http://advision.webevents.yahoo.com/mailbeta>to > try the new Yahoo! Mail. > > -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060922/d6b0252e/attachment.htm
