[Wien] wulliken analysis

[Andrei Postnikov]

On Tue, 16 Mar 2004, Bin Lei wrote:

| Hi, group.
|
| Anyone knows there is a way to do wulliken analysis in Wien2k? or the
| analysis is already done in a program, you just need to know how to reach
| the data. thank you in advance.
|
| bin.

Dear Bin,

to must best knowledge, the Mulliken analyzis is used when basis
functions are atom-centered, and overlap (Gaussian-type orbitals,
numerical orbital basis, etc.) The WIEN2k uses different type of basis;
the best you can do close to population analyzis is to check the
l-resolved contributions to density inside the muffin-tins, and
have the (big) interstitial contribution as inseparable rest.

Or, you make the Bader analyzis, which is however something different
(not l-resolved? - I am not an expert).

I guess, it might be possible to post-process the WIEN results
projecting the band structure on some localized functions,
but this is probably not implemented. (And what for?)

Please correct whoever knows better.

Regards,

Andrei Postnikov

 +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+
 | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany |
 +-- apostnik at uos.de --------- http://www.home.uni-osnabrueck.de/apostnik/ --+