[Wien] Bader analysis

[stargmoon]

Dear Prof. Blaha and WIEN community,

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.
2)Why the unit of Laplacian is A^-5 (shown in Table
IV)?
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?

Thanks in advance!

Stargmoon


		
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