One way to import the data is to use separate calcs, one with Ca and one with U. To get the mixed, you might alter the Feff file and replace some U with Ca and vice versa. There are many others who probably have a better method but this will at least get over the partial occupancy problem in Artemis.
Chris ********************************************* Dr. Chris Patridge Assistant Professor Department of Chemistry SASE 315 D’Youville College 320 Porter Ave Buffalo, NY 14201 716-829-8096 patri...@dyc.edu > On Apr 28, 2020, at 11:13 AM, "dien...@srnl.doe.gov" <dien...@srnl.doe.gov> > wrote: > > > HI, Matthew and Bruce and Carlo > > As I want to fit a U L3-edge EXAFS spectrum using a crystal structure model > of vorlanite (cubic CaUO4), I was not able to load the crystal structure > data, with an error message of “could not input the data file because of > partial occupancy” or something like this. I believe that the reason is that > Ca and U are on the same site (coordination), and they are completely > disordered, it is like (Ca,U)O2, a CaF2 structure, and the occupancy for each > of Ca and U is 0.5. Is there any way to handling of such crystal structure > data in Artemis? Please see the attached crystal data file in cif. Thank you > so much for your instruction. > > Dien Li > Savannah River National Laboratory > <vorlanite_Vesta.cif> > <Vorlanite_9014376.cif> > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
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