[Ifeffit] how to consider Jahn-Teller distortion?
Matt Newville
newville at cars.uchicago.edu
Tue Aug 9 10:00:21 CDT 2011
Hi Matthew, Enyuan,
You're absolutely right that the JT distortion is better described as
moving the ligand atoms. I was too focused on "edit feff.inp to move
the atoms" and on trying to wrap my mind around R -3 m to do the
correct distortion. Enyuan, you'll want to edit the atomic list with
a better approximation of the the expected distortion. I do think it
would be challenging to separate any reasonable distortion from an
increase in sigma^2, especially with data only to 12.5Ang^-1.
--Matt
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