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

[Eyvaz Isaev]

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