[Wien] La atom

[Jian-Xin Zhu]

In addition to the change in the energy parameter in case.in1, is it  
also necessary to modify the files case.inc and case.in2.
The details are explained in WIEN2k-FAQ: "open core" treatment of  
4(5)f electrons."

Jianxin

On Mar 3, 2009, at 7:03 AM, Laurence Marks wrote:

> 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
>> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>> --------------------------------------------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>
> -- 
> 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.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien