[Ifeffit] Scattering paths in XANES calculations

Stefanie Roese stefanie.roese at tu-dortmund.de
Thu Jun 12 09:07:53 CDT 2014


Dear all,
I am performing XANES calculations for silver clusters with FEFF. 
Aditional to my XANES results, I would like to get information about the 
participating scattering paths and how they influence my spectra. In 
detail I want to get the same pictures that Bruce ravel used in his talk 
"a practical introduction to multiple scattering theory" from page 11. I 
have performed calculations for XANES using the rpath algorithm to 
obtain the feffnnnn.dat files. I already checked, that the course of the 
rpath spectra  agrees to the fms calculations in ordner to make sure 
that the algorithm converged.

But now I fail at getting the plots with the Energy at the x-axis and 
the normailzed mu at the y-axis likle Bruce did it in his talk. Which 
program was used there? Athena? And how can I get the 
energy/mu-information out of my feffnnn.dat files to compare to the 
total spectrum? I think I am quite close to the solution, but it does 
not work.

Thanks in advance for every help!
Steffi



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