Hello IFEFFIT users, Sorry, I used the wrong values I should have set the delta r value, Sorry again, Ditty On Wed, Apr 30, 2014 at 2:05 PM, wrote:

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Today's Topics:

1. Possible bug in fitting (Ditty Dixon)

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Message: 1 Date: Wed, 30 Apr 2014 14:05:40 +0200 From: Ditty Dixon To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] Possible bug in fitting Message-ID: < CABPBYUdrOG_atNjT9ef454J_ZhLXPmnTin8KXcNvi1ZVTCxOHg@mail.gmail.com> Content-Type: text/plain; charset="utf-8"

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

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