Hi, does your proceeding make sense for XANES calculations, too? For example for an atom-cluster with some sulfur absorber?
best regards, Eckhard > > 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 > --------------------------------- Eckhard Bosman [EMAIL PROTECTED] +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
