[Ifeffit] High SO2
newville at cars.uchicago.edu
Fri Apr 10 15:55:00 CDT 2009
I read Abhijeets's
But what I know about fitting is that we have to first fit the
first shell and then
keeping the first shell parameter constant , we go for the next shell
I typically perform the fitting as you suggest, at least in
complicated systems, one shell at a time.
to mean they fit one shell at a time, that is: when the second shell
is being fitted, the first is not and the fit R-range is changed for
the 2nd shell fit to not include (most of) the first shell. As you
say, there is very little value in having the R-range include the
first shell if you're not actually adjusting parameters that affect
that part of the spectrum.
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