[Wien] Reg: Bader analysis

[Laurence Marks]

You can get the "Bader Charge" at the bottom of case.outputaim.

But...

a) This is only a measure of the charge, based upon the Bader method.
That does not mean it really is the charge, and it is also completely
different from the valence. With general density-based method all you
really have is a density as a function of positions, the electron
density does not belong to any atom. If you have an oxide you will
find that the Bader charge on the oxygen atoms is somewhere between -1
and -2, whereas the valence of oxygen is 2- (except in peroxides).

b) Charge transfer by each orbital is even less well determined. You
can look at the DOS and/or charges broken down in terms of symmetry
within the muffin tins using qtl (see the user guide). While this is
useful, it is also not precise -- it cannot be as planes waves are
delocalized so the density in the interstitital region belongs to all
atoms, not specific ones.

2012/2/15 Swetarekha Ram <swetarekharam at gmail.com>:
> Dear Prof. Blaha and Wien2k users,
>
>          I ma tyring to do the bader analysis by using the the script x aim
> From where I will get the charge of the each atom and the charge transfer by
> the each orbital.
> I need suggestion in the point.
>
>
> --
> Swetarekha Ram,
>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi