[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.



 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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