[Ifeffit] Question about fuzzy degeneracy
Mirko
mirko.elbers at tu-dortmund.de
Thu Jun 9 09:32:13 CDT 2016
Hey,
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!
Mirko
------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20160609/8e917f88/attachment-0001.html>
More information about the Ifeffit
mailing list