[Ifeffit] Error in second shell fit

"Dr. Dariusz A. Zając" kicaj at ifj.edu.pl
Tue Feb 19 09:57:26 CST 2013


could you check if the same  error appears if you give the Rmax of, 
let's say, 8A or even 6.5A?
For higher R, the paths sometimes does not look like a single "gaussian" 
peak, but has some kind of "satellites". You have to also remember that 
each path consists of the real and imaginary part.


W dniu 13-02-19 16:42, Devender pisze:
> Hi,
> I am trying to fit Bi2Te3 exafs data using artemis. I am able to fit 
> first shell (screenshot of fit is attached, I have also attached 
> 'atoms' and 'feff' files for reference) but when I am trying to 
> include second shell, I am getting the error (attached file- 
> Fit_error.log). Error reads that- "The R effective for this path is 
> well beyond the rmax value of its Data object." but I am already using 
> Rmax of 6 A and Reff of these path are less than 5 A in my fit. I will 
> appreciate if anyone can guide me or point me where I am making mistake.
> Regards,
> -- 
> Devender
> Graduate Student, Materials Science and Engineering
> Rensselaer Polytechnic Institute, Troy, NY
> Website <https://sites.google.com/site/devendermaun/>
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