[Ifeffit] Query regarding inequivalent sites in the EXAFS fitting

Carlo Segre segre at iit.edu
Fri Feb 29 09:42:42 CST 2008


Hi Eckhard:

On Fri, 29 Feb 2008, s440697 at stud.uni-goettingen.de wrote:

> Hi,
>
> does your proceeding make sense for XANES calculations, too? For example
> for an atom-cluster with some sulfur absorber?
>
> best regards,
> Eckhard
>
>

Yes, you can do this for XANES calculations too.  The outputs need to 
be summed over all the inequivalent positions.

Carlo


-- 
Carlo U. Segre -- Professor of Physics
Associate Dean for Special Projects, Graduate College
Illinois Institute of Technology
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