[Ifeffit] Using FEFF calc to create "data"?
newville at cars.uchicago.edu
Fri Dec 12 16:19:56 CST 2003
Yes, you can do a "fit" without any 'guess'ed values to get a
theoretical XAFS spectra. In artemis, open any data file, then the
desired feff calculation. You can change the definitions for any of
the path parameters in the page for each path, and the values for
the variables in the 'Guess, Def, and Set Parameters' page.
Then, under the 'Data' menu, you can choose 'Sum Paths (no fit) for
this data'. You could also simply change all 'Guess'es to 'Set in
the 'Guess, Def, and Set Parameters' page and do a "Null Fit".
I don't know of a way to do this in artemis without a data file, but
that doesn't mean you have to look at the data....
Hope that helps!
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