The ABINIT Users Mailing List ( CLOSED )

[Joseph Morillo <joseph.morillo@cemes.fr>]

un grand merci georges
le multi-papa s'en sort bien ??

Josef Zwanziger a écrit :
> But...the 4f electrons are the least bound, and therefore the most
> likely to participate in the bonding. I don't see how they can be
> ignored, but maybe someone else has a different view.
>
> Josef W. Zwanziger
> Professor of Chemistry
> Canada Research Chair in NMR Studies of Materials
> Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
> Dalhousie University
> Halifax, NS B3H 4J3 Canada
> tel: +1 (902) 494-1960
> fax: +1 (902) 494-1867
> web: http://jwz.chem.dal.ca
> jzwanzig@gmail.com, jzwanzig@dal.ca
>
>
>
> On Thu, Feb 11, 2010 at 7:48 PM, Anurag Chaudhry
> <anuragchaudhry@yahoo.co.uk> wrote:
>   
> > Hello Everyone,
> >
> > I am interested in doing calculations for few Gd compounds.  I found that
> > the ABINIT PAW data table has pseudopotentials for both GGA and LDA
> > functionals.  However I am keen to use Gd pseudopotential with 4f electrons
> > treated as core.
> >
> > can anyone provide Gd PAW atomic data with such a configuration ?
> >
> > thanks and regards,
> > Anurag
> >
> >
> >