[Ifeffit] Possible bug in fitting

Ditty Dixon ditty.dixon at gmail.com
Wed Apr 30 07:05:40 CDT 2014

 Hello IFEFFIT users,

I am working on LiNi0.5Mn1.5O4 cathode materials, I am pretty sure that
some of you already worked on it. On the first look, a multiple edge
analysis on both Ni and Mn is interesting; however it’s not that straight
forward due to multiple phase and oxidation states. I started doing
multiple edge fit, but I gave up briefly. Then I did individual edge
analysis and obtained some values. Looking at both edges my Ni fit looks
good. So I thought of taking the Ni-Mn bond distance as well as DW factor
value to Mn edge and set this value for my Mn-Ni paths. However it seems
like this value is further evaluated in the fit and giving a new value. Can
someone reproduce this, please see the project file and the Log file
attached, Is it a possible bug or am I doing something wrong?

Thank you,


Ditty Dixon,
Anorganische Chemie
Karlsruhe Institute of Technology
Kaiserstr 12
Karlsruhe, Germany
Ph no:  004972160848093
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