[Ifeffit] Question about fuzzy degeneracy

Mirko mirko.elbers at tu-dortmund.de
Thu Jun 9 09:32:13 CDT 2016


I am quite new to EXAFS and therefore very glad about this mailing list, 
it helps a lot.

My question is about the fuzzy degeneracy mentioned in the paper "Path 
degeneracy and EXAFS analysis of disordered materials" (Ravel, B. J 
Synchrotron Radiat. <http://www.ncbi.nlm.nih.gov/pubmed/25343794>2014 
Nov;21(Pt 6):1269-74.)

I investigate disordered systems like aqueous salt solutions and would 
like to use the method on my FEFF calculation. However, I obtained my 
structure for the FEFF calculation from a MD-Simulation and would like 
to average over several hundreds of FEFF calculations. To handle this 
amount of data I use LARCH, which doesn’t have the feature to degenerate 
similarpaths to one. I would like to use the method by myself to 
degenerate the first coordination shell of my oxygen atoms around the salt.

How do you merge the FEFF parameters from each scattering paths after 
they are grouped together in a bin with the extended pathfinder 
algorithm (I think, you can’t just make an average of for example the 
phase shift or the mean free path … right?)

Best regards and thanks a lot!


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