[Wien] wulliken analysis

[Jorissen Kevin]

You're right : there's no Mulliken analysis, but there is Bader analysis (use the program aim - see UG), which is indeed not l-resolved, although this would be perfectly possible (anyone who implements this will have my eternal gratitude ;-)).
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Andrei Postnikov [mailto:apostnik at uni-osnabrueck.de] 
	Verzonden: wo 3/17/2004 9:34 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] wulliken analysis
	
	

	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/ --+
	
	
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