Just a comment: typically the A and B atoms cluster with a given NN distribution function to help set the structure. In our experience the results from FEFF are often not very sensitive to the distribution but you can try a couple of sample distributions to check this.\
John On Tue, Apr 28, 2020 at 9:29 AM Matt Newville <newvi...@cars.uchicago.edu> wrote: > Hi Dien, > > Yes, basically Artemis / Atoms cannot handle partial occupancy for > crystallographic sites because partial occupancy is not readily translated > to a cluster of atoms. So, what you have to do is start with a CIF without > fractional occupancy, say that has only Ca or only U in that site, and > generate a cluster of atoms from it. Then, you can (and here, have to) > edit that cluster of atoms to replace some of the Ca/U with U/Ca. Which > ones, and how many, is up to you. > > --Matt > > > > > _______________________________________________ > 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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