[Ifeffit] Error in second shell fit

Devender devend at rpi.edu
Wed Feb 20 12:11:05 CST 2013

Bruce and Chris,

Thanks for follow-up. I understand the frustration on your part.

Reason for doubt is I am doing exactly the same thing Chris suggested even
before posting the question here i.e. changing the rmax. I have changed
rmax to even 9 A whereas shell I am trying to fit is only 5 A (please see
attached screenshot) but still getting error log that reff is larger than
rmax. I know by default it is set to 3 A but I have tried to change it
values more then reff of path but still getting the same error. Please see
attached screenshot where rmax I am using is 7 A where as Reff is only
around 5 A but still getting the error log.


On Wed, Feb 20, 2013 at 12:49 PM, Bruce Ravel <bravel at bnl.gov> wrote:

> On Wednesday, February 20, 2013 10:54:02 AM Devender wrote:
> > Dr. Patridge,
> >
> > Thanks for suggestion. I am not sure if I get completely, I do understand
> > the difference of Rmax in artemis and feff. You mean make changes in rmax
> > in feff input file? I did that and attached are screenshots for that but
> I
> > am still getting the same error. Let me know if I interpreted your
> > suggestion wrongly.
> >
> > Dr. Kicaj, I am studying doping problems and it's important I get fitting
> > from second and subsequent shells as there are new peaks that shows up at
> > higher radial distances.
> >
> > Regards,
> > Dev
> Dev,
> I get the impression from your emails that you have not much availed
> yourself of the resources that are already available for learning how
> to use the software.
> At http://bruceravel.github.com/demeter/ you will find the Artemis
> manual.  I'll admit, it's still pretty mediocre, but it's a start.
> You will also find some videos that go a long way towards explaining
> how the software works.
> You may find it useful to spend some time with those things.  I
> certainly think some time spent with those resrouces would obviate a
> problem like "I am not sure if I ... completely ... understand the
> difference of Rmax in artemis and feff."  That, frankly, isn't a very
> good question.  While it is certainly true that Artemis suffers from
> being a program written by a physicist who has no training in computer
> science, user experience engineering, or design, you would have found
> the answer to that question even in the fairly crappy Artemis manual.
> 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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