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

[Eyvaz Isaev]

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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