Just a thought and one question regarding "freeze" option in Athena. Would it be better to set rmax in Athena to some higher value in the first place, e.g. 7, and then use "freeze group" option? The error in Artemis would be avoided and one could still use "freeze". Does it sound right?
On Wed, Feb 20, 2013 at 11:18 PM, Devender
<devend@rpi.edu> wrote:
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.
Regards,
Dev
On Wed, Feb 20, 2013 at 4:59 PM, Bruce Ravel
<bravel@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,
--
Devender
Graduate Student, Materials Science and Engineering
Rensselaer Polytechnic Institute, Troy, NY
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Dr Ivan Stijepović
Department of Materials Engineering
Faculty of Technology
University of Novi Sad
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