[Ifeffit] Error in second shell fit

Devender devend at rpi.edu
Wed Feb 20 16:18:36 CST 2013

Hi Bruce,

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
> whereas
> > R effective for second shell paths are 4.4 and 4.7 A. I have also
> attached
> > athena file and artemis project file for my data for reference.
> Dev,
> 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
> so.
> 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
> release.
> 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!
> Cheers,
> 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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Graduate Student, Materials Science and Engineering
Rensselaer Polytechnic Institute, Troy, NY
Website <https://sites.google.com/site/devendermaun/>
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