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[nadia iles <n_ilesdz@yahoo.fr>]

Hi,
Thank you for your answer Mr Anglade. I have already
used scalar relativistic desciption for core electrons
of Barium pseudopotentials generated using Fhi98PP
code, with 10 valence electrons which gives a good
results for BaTiO3 optimisation with abinit.
best regards. 
ILES NADIA.
 
  
--- Anglade Pierre-Matthieu <anglade@gmail.com> a
écrit :

> Hi,
> 
> Do you mean you want to consider ions with so much
> valence electron that
> some of them would have non negligible relativistic
> effect ?
> Otherwise, you can use various kind of
> pseudopotentials and pseudopotentials
> generator with Abinit. And most of them works with a
> relativistic
> description of the electrons. That is the
> relativistic behavior is included
> only where it matters the most : to describe core
> electrons. Endly, for as
> much as I know, the behavior of the valence electron
> is described with the
> classical schrödinger equation within Abinit. That
> is without any
> relativistic effect.
> 
> regards
> 
> PMA
> 
> On Wed, Mar 26, 2008 at 10:33 AM,
> <n_ilesdz@yahoo.fr> wrote:
> 
> > Hello, I am a new abinit user, and I have a
> question about calculation:
> > are abinit calculations retativist for heavy atoms
> or should I introduce a
> > variable for that?
> > Advanced thanks.
> >
> 
> 
> 
> -- 
> Pierre-Matthieu Anglade
> 



      
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