Hi Eugenio, Quick question: Did you change the tags for the Co atoms so that they are different? If I do that, I get 4 and 6 coordinate results. you can import the cif file twice, run atoms on both sites (with tags different) and get the two feff inputs for running.
-R. On Thu, Apr 9, 2015 at 5:01 AM, Eugenio Paris <eugenio.pa...@gmail.com> wrote: > Hello everybody, > > I'm trying to make Co K-edge EXAFS fitting for the Co3O4 compound (*.cif > file is attached). The nearest neighbour of Co is oxigen at about 1.93 > Angstrom distance. > Cobalt sits in two inequivalent sites in the unit cell. When I perform the > FEFF calculation in Artemis for either one or the other site i get the same > path with Reff = 1.93 and degeneracy = 4. > So i wonder what is the correct way to take account of the presence of > both sites. At the beginning i was thinking to put 2*amp as S0^2 parameter > to take account for twice the coordination number. > Then i tried to use the "Aggregate" option in Artemis. When I use this > option i get exactly the same result, i.e. a SS path with Reff = 1.92 and > degeneracy = 4... I was expecting to get twice the degeneracy.. (the margin > and beta parameters are set to default) > > My question is: > Why do i get the same path list when I do use the "Aggregate" pathfinder > and when I don't? What is wrong in my interpretation? > > Thank you in advance! > Sincerely, > Eugenio > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit