[Ifeffit] Atoms & Feff for Ferrihydrite Structure

Voegelin Andreas andreas.voegelin at env.ethz.ch
Thu Jan 10 14:00:19 CST 2008

Dear all,

Using Atoms (latest version of Artemis), I tried to calculate a Feff
input file based on a recently published structure for 6-Line
Ferrihydrite (Michel et al, Science, 2007).

Attached: Atoms input file generated with Artemis.

For all three Fe sites as core (Fe1 and Fe2 octahedral, Fe3
tetrahedral), running Atoms yields Feff files with "overlapping atoms"
located close to each other. The Artemis error messages after running
Feff suggests that a shift vector may be needed in order to obtain
correct Feff input files. 

As a "non-crystallographer", I would be grateful for advice on how this
problem can be solved.

Best regards,

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