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 <bra...@bnl.gov
<mailto:bra...@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 ------------------------------------ bra...@bnl.gov
<mailto:bra...@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
Website <https://sites.google.com/site/devendermaun/>
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