[Wien] wulliken analysis

[sayede adlane]

One remaining limitation of the use of "PW basis set"
is the that basis set do not provied a natural way of
quantifying local atomic properties. However,
Sanchez-Portal et al. described a technique for the
projection of PW states onto a linear combination of
atomic orbitals (LCAO) basis sets and show that this
may be used to performe population analysis. 
 
D. Sanchez-Portal, E. Artacho, and J. M. Soler, Solid
State Commun. 95, 685, 1995. 
D. Sanchez-Portal, E. Artacho, and J. M. Soler, J.
Phys. Condens. Matter 8, 3859, 1996.

Regards,

A. Sayede

--- Andrei Postnikov <apostnik at uni-osnabrueck.de>
wrote:
> 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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