[Wien] Charged cell & Wien energy

[Irena Kratochvílová]

I would like to ask about Wien2K workshop in 2006.
Thanks a lot,
Dr. Irena Kratochvilova.






> I would NOT trust these energies either!
> There is no correction in E-tot for adding this background charge nor the
> global correction for charged cells (described in literature).
>
> Use these charged cells only for "DOS" or core-level spectroscopy,...
>
>> I've always had some reservations about using the energy number that
>> comes out
>> of a charged cell calculation for anything. Since I did not find this
>> discussed anywhere on the list, maybe someone can educate me as to
>> whether it
>> is useful (with perhaps some corrections) or to be avoided like the
>> plague.
>>
>> Note: if you have an old email address for me, please note that "nwu"
>> has
>> been changed to "northwestern".
>> -----------------------------------------------
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60201, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> http://www.numis.northwestern.edu
>> -----------------------------------------------
>>
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>>
>
>
>                                       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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