[Pw_forum] How to deal with semicore states with Norm conserving PP?

[lan haiping]

Thank you, Paolo. I will try it .
I want to generate a ncpp for Ti atom, is it possible test the generated pp
with  ultrasoft one ?

cheers ,
Hai.Ping


On 10/24/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Oct 24, 2007, at 13:09 , lan haiping wrote:
>
> > I just found that opium package cannot generate ncpp for elements
> > including semicore states .
> > Is there any other scheme for norm conserving pseudopentials  can
> > take semicore states into account for pwscf calculation ?
>
> the pseudopotential code of quantum-espresso (in atomic/ subdir)
> can do this. It is a little bit tricky, though
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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