[Ifeffit] how to consider Jahn-Teller distortion?

[Enyuan Hu]

Dear all,

Thank you so much for all the suggestions. Dear Matt, thank you for pointing
out my rookie mistake and suggested correction. I didn't consider J-T
distortion in my new try but the fitting was improved nonetheless. You
suggested changing dk from 1 to 4 or 5 for the Kaiser-Bessel window and this
has been proved helpful. I guess some appreciation of how the windows
function works is needed to really gain insight into why the change of dk is
beneficial to the fitting. Also, I was wondering if you can suggest dk
values for other windows?
Dear Matthew, thank you for your suggestion about using the two shell model.
Just like you and Matt pointed out, limited k range poses a great challenge
in analyzing J-T distortion. At this point, I do not have enough confidence
to implement two shell model.
Dear Dominik, thank you for your recommendation of the paper. I looked
through it and found that a combination of diagnostic tools was used in that
paper. The J-T distortion analysis was based on the results of both XAS
and vibrational spectroscopy.
Dear Ditty, thank you for your suggestion also. I attached the new fitting
file along with the LiCoO3 inp file that you may need.
In the new fitting, I actually input the LiMnO2 file (with the
same structure as previous LiCoO3) as the sample is more like Fe-doped
LiMnO3 (though there're actually substantial doped Ni present and I don't
know how to consider that yet).

-- 
Enyuan
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