[Ifeffit] Query regarding inequivalent sites in the EXAFS fitting

[Carlo Segre]

Hi Bindu:

On Fri, 29 Feb 2008, Bindu R. wrote:

>
> Could you please tell me if there is an option to do the EXAFS fitting 
> for a compound having the absorbing atoms at two inequivalent 
> crystallographic sites.
>

The simplest way to do this is to prepare 2 distinct FEFF calculations, 
each with the central atom being a different site.  You will then be able 
to import the first path of each calculation into the model.  You will 
have to make sure that the parameters you use for the two different paths 
are set up consistently.  Also remember that if the two sites have 
different multiplicities, this will have to be reflected in the amplitude 
factors of the two paths.


Hope this helps,

Carlo

-- 
Carlo U. Segre -- Professor of Physics
Associate Dean for Special Projects, Graduate College
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
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