[Ifeffit] Atoms & Feff for Ferrihydrite Structure

Wayne Lukens wwlukens at lbl.gov
Thu Jan 10 14:58:57 CST 2008

Hi Andreas,

The problem was that for the atoms in position 6c, the sum
of x and y must be exactly 1. I have attached a corrected
atoms.inp file that seems to work.


Wayne Lukens

Voegelin Andreas wrote:
> 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,
> Andreas
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