[Ifeffit] EXAFS simulations - peak too high

Scott Calvin scalvin at sarahlawrence.edu
Mon Feb 3 15:35:26 CST 2014

Hi Lisa,

On Feb 3, 2014, at 4:24 PM, Lisa Bovenkamp <lbovenkamp at lsu.edu> wrote:
> Dear Scott,
> That was the answer I was looking for. 
> I believe the paths are reinforcing each other.
> This is now obvious from the Im chi(R).
> Thanks for the presentation of yours.
> Now one question remains: 
> Do I discard/disregard this site from my calculations (in the averaging process) or not?

No; the calculation is telling you must include it, because it is particularly important!

Presumably your "averaging process" involves a weighted average of chi(k), or maybe chi(R) (it doesn't matter which). It is invalid to average the magnitudes of chi(R). 

--Scott Calvin
Sarah Lawrence College

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