[Ifeffit] Scattering paths in XANES calculations

[Bruce Ravel]

On 06/16/2014 03:43 AM, Stefanie Roese wrote:
> thanks for your answer! My problem is how to get the E/mu information for
> each single scattering path.

Sorry, Stefanie.  I don't know what that means.  Feff computes mu(E) on 
a cluster and chi(k) on an individual path.  In my talk, I plot mu(E) on 
clusters and FT(chi(k)) for individual paths.

B


> If I get it right, the xmu.dat contains the
> sum of all scattering paths. This is the blue curve in your talk. But
> there are also the spetra for the first,s econd, third,... path at page 11
> in red. I think the information comes from the feff0001.dat. feff0002.dat
> and so on. But these files do not contain mu! Or do I understand it wrong?
> I have no data to fit, just the FEFF calculations. Is there any
> possibility to get the XANES spectrum of all paths and the XANES spectrum
> of every single path to compare how the single paths influence the
> complete spectrum?


-- 
  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
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