[Wien] effective charges

[ali Saadi]

Dear Peter Blaha,
 
I need the charges inside the spheres. Should i look at the CHAxx parameters in the scf file?
 
Thank you very much,
Ali.

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
What do you mean by effective charges ?

When you mean "Born effective charges", this is not implemented.

When you just mean the charge of an atom: this is model dependend.
You may look at the charges inside spheres (scf file), but note: these are 
NOT atomic charges, as a large fraction of charge is in the interstital 
and cannot be given to any atom.
Alternatively, you can calculate "Bader" charges, which is at least a 
well defined quantity. The aim program can do this.

> 
> My question is in which output files I can find the values of the effective charges for different atoms.
> 
> 
> 
> Thank you,
> 
> Ali.
> 
> 
> 
> 
> 
> ---------------------------------
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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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