[Pw_forum] Can USPP and NCPP be used together?
lanhaiping at gmail.com
Fri Sep 22 13:56:24 CEST 2006
as far as i know, you cannot use different PP for the same calculation..
Also, you shouldnot use different functional for the same calculation
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
> ruizhi zhang
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