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

[lan haiping]

Thanks for your clarification to me , Professor Isaev.
I am new to pseudopotential generation,
which seems needing much experience to obtain a 'good' pp.
i will try to dig more about this subject.

Cheers，
Hai-Ping

On 10/25/07, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>
> Hi again,
>
> OK, now it is more clear what do you mean "test".
> I used ld1 for a while ago, and forgot about this one.
>
>
> If I understand correctly &test section in the code
> (ld1) means "take a pseudopotential generated and test
> atomic configurations specified, i.e. compare energy
> levels calculated using all-electron method and a
> pseudopotential shown as file_pseudo." This serves as
> a transferability test.
> As example, for Al there are four configurations to be
> tested and in ./references you can find al.out  file
> and see how Al.rrkj3 pseudopotential reproduces
> all-electron energies for these valence states.
>
> So, to me it seems very strange generate a
> pseudopotential, and then take another one for test
> purpose.
>
> Bests,
> Eyvaz.
>
> --- lan haiping <lanhaiping at gmail.com> wrote:
>
> > 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
> > > > >
> > > > >
> > > > >
> > > > >
> > _______________________________________________
> > > > > Pw_forum mailing list
> > > > > Pw_forum at pwscf.org
> > > > >
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > > > >
> > > >
> > > >
> > > >
> > > > --
> > > > 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
> > >
> > > __________________________________________________
> > > Do You Yahoo!?
> > > Tired of spam?  Yahoo! Mail has the best spam
> > protection around
> > > http://mail.yahoo.com
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> >
> >
> > --
> > 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
>
> __________________________________________________
> Do You Yahoo!?
> Tired of spam?  Yahoo! Mail has the best spam protection around
> http://mail.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071025/12b9f26f/attachment.html>