[Wien] La atom

[Laurence Marks]

La -- no f electrons (not an open core problem where one wants the f electrons).

On Tue, Mar 3, 2009 at 9:23 AM, Jian-Xin Zhu <jxzhu at lanl.gov> wrote:
> 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/
>>> --------------------------------------------------------------------------
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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.
>> _______________________________________________
>> Wien mailing list
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>
>
>
>
>
>
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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.