[Ifeffit] Scattering paths in XANES calculations

Matthew Marcus mamarcus at lbl.gov
Thu Jun 12 11:20:49 CDT 2014


That sounds like an interesting talk.  Is it available?
	mam

On 6/12/2014 7:07 AM, Stefanie Roese wrote:
> 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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