[Wien] La atom

[Pavel Novak]

somewhat simpler is to put f-state expansion energy to something like 2 Ry
with de=0.

Regards
Pavel

_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Tue, 3 Mar 2009, Laurence Marks wrote:

> Does anyone know the trick to calculate a La atom in PBE without
> f-states? The only thing I can think of is to try and setup an orbital
> potential for the f's and use -orbc to suppress them.
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering to study the structure of matter.
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