[Pw_forum] How to deal with semicore states with Norm conserving PP?
lanhaiping at gmail.com
Thu Oct 25 07:42:25 CEST 2007
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 ?
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 Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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