[Ifeffit] Error in second shell fit
devend at rpi.edu
Wed Feb 20 16:18:36 CST 2013
I tried that quickly, and no more error log! Fitting for second and third
shells is working. Appreciate your help and going over my files.
Freeze option really helps when I am trying to analyze systematic data like
doping, where I have added incremental amount of dopants, and want to
compare them together to notice changes without letting athena vary
parameters for different scans.
On Wed, Feb 20, 2013 at 4:59 PM, Bruce Ravel <bravel at bnl.gov> wrote:
> On Tuesday, February 19, 2013 11:47:25 AM Devender wrote:
> > I tried that too, went till 8 A, but it is still showing same error
> > R effective for second shell paths are 4.4 and 4.7 A. I have also
> > athena file and artemis project file for my data for reference.
> I finally got to sit down and look at your problem in detail. I now
> appreciate why you are so confused.
> In Athena, you used the "freeze group" feature. That's good. Frozen
> groups are an excellent way of making sure that you do not
> accidentally change something you don't want changed. I am glad you
> are using that feature of Athena and I encourage you to continue doing
> Unfortunately, in Artemis, I did not take care to unset the flag that
> freezes a group. When you attempted to change the value of Rmax for
> the fit, as Darek, Chris and I were suggesting, it didn't work because
> I had forgotten to have Artemis unset that flag freezing the data
> group. Oops!
> I have already fixed this problem and this fix will be in the ne4xt
> As the immediate work-around, what you should do is open Athena,
> untick the "freeze" button for the data you want to analyze, save the
> Athena project file, then re-import the data into Artemis.
> Afterwards, I think you will find that changing the Rmax value will
> have the effect that we were talking about.
> Thank you for bringing this problem to my attention. It's a very
> serious problem that needs to be fixed. And now it will be!
> 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
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
Graduate Student, Materials Science and Engineering
Rensselaer Polytechnic Institute, Troy, NY
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