Re: [Ifeffit] XAS fitting

You can run two calculations and import the paths and scale the contributions from each site. There are a lot of examples and this has been discussed before on the mailing list if you search. Hope that helps, Chris ********************************************* Dr. Chris Patridge Assistant Professor Department of Chemistry SASE 315 D’Youville College 320 Porter Ave Buffalo, NY 14201 716-829-8096 patridgc@dyc.edu

On Oct 11, 2019, at 6:34 PM, Wang, Maoyu wrote:

Hi

I am running an EXAFS fitting for spinel Co3O4. As we know, the Co3O4 will have two different two local coordinations. One is 6 Co-O coordinated octahedral site, and another one is 4 Co-O coordinated tetrahedral site. When we run the Feff calculation, we can only use one Co site to do the calculation once, and we can only get one site coordination by one calculation. However, the EXAFS will tell us the average local structure. How could we use these two different calculation paths to do the fitting?

Sincerely,

Maoyu Wang Chemical Engineering Oregon State University wangma@oregonstate.edu 541-602-1707 _______________________________________________ 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