[Ifeffit] Error in second shell fit

Christopher Patridge patridge at buffalo.edu
Wed Feb 20 12:35:56 CST 2013


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 at bnl.gov 
> <mailto: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
>     <mailto: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
>     _______________________________________________
>     Ifeffit mailing list
>     Ifeffit at millenia.cars.aps.anl.gov
>     <mailto:Ifeffit at millenia.cars.aps.anl.gov>
>     http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
>
>
> -- 
> Devender
> Graduate Student, Materials Science and Engineering
> Rensselaer Polytechnic Institute, Troy, NY
> Website <https://sites.google.com/site/devendermaun/>
>
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20130220/ae48fe03/attachment.html>


More information about the Ifeffit mailing list