[Wien] La atom

[Laurence Marks]

Thanks. I tried this (not so large a value) but was still getting an f
state with ghostbands. I'll try again.

On Tue, Mar 3, 2009 at 7:54 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> Just put the 4f energy parameter to a "large" value (eg. +2.0). This "removes"
> the (true) 4f states from the basis.
>
> Laurence Marks schrieb:
>> 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.
>>
>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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-- 
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.