Well that is interesting,

As was asked earlier, what is the fitted reff from the model?  It would be rather non-physical and probably suggest a poor model, but perhaps the bond length is shifted well beyond the rmax which you show sets as 7 A and that is why you are receiving the error.

Chris
********************************
Christopher J. Patridge, PhD
NRC Post Doctoral Research Associate
Naval Research Laboratory
Washington, DC 20375
Cell: 315-529-0501
On 2/20/2013 1:11 PM, Devender wrote:
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.

Regards,
Dev

On Wed, Feb 20, 2013 at 12:49 PM, Bruce Ravel <bravel@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@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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Devender
Graduate Student, Materials Science and Engineering 
Rensselaer Polytechnic Institute, Troy, NY
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