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

[lan haiping]

Thank you , Prof Isaev.
I just surveyed  atomic_doc,
and found the '&test' process could take other pseudopotentials as
configuration.
So i  wonder is it possible for a ncpp to take uspp as reference
configuration?
Is such process  necessary for pseudopotential  testing ?
:), i will do the testing you mentioned for generated pseudopotentials, and
thank you for your
suggestion.

Regards,
Hai-Ping



On 10/25/07, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>
> Dear Hai Ping,
>
> --- lan haiping <lanhaiping at gmail.com> wrote:
>
> > 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 ?
> >
>
> You can compare (test???) ground state parameters, as
> lattice parameters, and bulk modulus, but not total
> energies calculated using different pseudopotentials.
>
> If you mean something different I suggested, my
> apologies.
>
> Bests,
> Eyvaz.
>
> > 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
> > > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia, and
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com
>
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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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