[Wien] La atom

[Peter Blaha]

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.
> 

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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