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 [EMAIL PROTECTED] http://www.iit.edu/~segre [EMAIL PROTECTED] _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
