[Wien] Charged cell & Wien energy

[Peter Blaha]

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
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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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