[Ifeffit] Error in second shell fit
Bruce Ravel
bravel at bnl.gov
Wed Feb 20 07:37:37 CST 2013
On Wednesday, February 20, 2013 08:26:37 AM Christopher Patridge wrote:
> The think the problem is what
> you interpret as rmax. Rmax in artemis is the maximum value of R that
> you fit the data with, whereas rmax in feff is the largest distance from
> the center absorbing when calculating all the paths.
>
> The reason changing the rmax in feff does remove the error is that you
> must change the fitting range in (D)Artemis. I think the default vaue
> is ~ 3 A.
That's exactly correct.
I suppose the bug here is an unclear error message. I will try to
come up with something that explains the problem more clearly in the
next release.
B
--
Bruce Ravel ------------------------------------ bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
Building 535A
Upton NY, 11973
Homepage: http://xafs.org/BruceRavel
Software: https://github.com/bruceravel
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