[Wien] more question on Bader analysis

[stargmoon]

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? 

Best,

stargmoon

--- Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> > I am learning to do Bader analysis as implemented
> in
> > WIEN2k. I want to reproduce the results for Cu2O
> done
> > by Prof.Blaha et al. (PRB67,p075102) first. Now my
> > questions are:
> > 1) In which output file I can find the Atomic
> Charges
> > (e-) within the atomic basins as listed in Table
> III
> > in above paper.
> 
> The program which calculates the Bader charges is
> called:    aim
> So the output file is called          case.outputaim
> You could also find this from aim.def ?
> 
> > 2)Why the unit of Laplacian is A^-5 (shown in
> Table
> > IV)?
> 
> Well, the density rho is  in e/Ang^3; so when you
> differentiate twice ....
> 
> > 3)Could you please tell me the starting and ending
> > angles for both theta and phi for Cu and O in Cu2O
> to
> > calculate the Bader surface? Can the starting
> angle be
> > always set to be zero?
> 
> I don't remember the values. But if you don't want
> to think, just use
> theta=0-pi and phi=0-2pi. Make sure you have enough
> directions to get
> converged results /and this maens that you need more
> computer time when
> you do not use symmetry for theta and phi.
> Be aware, that an aim calculation could run for 24 h
> 
>                                       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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