[Wien] more question on Bader analysis

[Peter Blaha]

On Fri, 13 May 2005, stargmoon wrote:

> Dear Prof.Blaha,
> 
> Thanks a lot for your reply.
> 
> It seems that I didn't express my first question
> clearly. My first question should be which key word
> (such as :PC for critical points)I should search for
> the atomic charges within the atomic basins in
> case.outputaim. I couldn't find the answer from the
> WIEN2k guide.
> Do I have to set the keyword to be CRIT or SURF in
> case.inaim in order to get the atomic charge within
> the atomic basin? In other word, no matter which
> keyword   (CRIT or SURF) I choose in case.inaim, I can
> get the atomic charge within the atomic basin. Am I
> right? 

No you are not right. With CRIT you get critical points, with SURF
the surface of the Bader-atoms.

 Label is :RHOTOT  but you could have found this yourself when you look
into the output


                                      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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