Hi Bruce,
I was trying to figure out the absorber's occupancy sites. As I tried
one of the possible site I didn't get a good fit or it seems I am in
the wrong track, I went back to change the atom's coordination in
Feff.inp, assuming a displacement, then re-run feff and do fitting
again.
As this would be problem, I will not do this again, instead, I will
load more .cif files and run all Feff before I do fitting.
Best,
Yanyun
Quoting Bruce Ravel
On 08/29/2014 10:40 AM, huyanyun@physics.utoronto.ca wrote:
Now I understand why it happens --I re-run the feff calculation after running a fit.
Why do you do that?
I am not criticizing, I am trying to understand what you are trying to accomplish. As you can tell from my earlier comments, re-running the feff calculation is an action that surprises both me and Artemis, so I'd like to understand what you are aiming to do.
B
-- Bruce Ravel ------------------------------------ bravel@bnl.gov
National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973
Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/ _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit