[Wien] Bader analysis

[Peter Blaha]

> 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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