[Wien] charge transfer

[Laurence Marks]

You cannot find this in an absolute sense because there is no
definitive connection between the electrons and atoms -- Wien2k does
not use an atomic basis set. In the SCF file you can look at the
charges in the muffin tins (:CTOXXX where XXX=atom number) and use
this as a qualitative estimate. The alternative is to look at the
Bader charges which is another qualitative estimate.

On 10/28/07, tomi zaya <tom.zaya at gmail.com> wrote:
> Dear user's:
>
> I want to calculate the total charge transfer between atoms in system .
> also, i want know the total charge of atoms in the unit cell after SCF
> calculations.
> how can i find them in SCF file?
>
> best regards,
>
>
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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
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED