[Pw_forum] Can USPP and NCPP be used together?

[lan haiping]

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
>
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