[Wien] more question on Bader analysis

[stargmoon]

Dear Prof.Blaha,

Thanks a lot for your reply.

Best regards,

Stargmoon
--- Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> 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
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> Email: blaha at theochem.tuwien.ac.at    WWW:
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>
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