[Ifeffit] Atoms & Feff for Ferrihydrite Structure

[Voegelin Andreas]

Hi Wayne and Bruce,

It is amazing which difference 0.0001 Ang can make.
Thank you both for your help! 

Best regards,

Andreas

-----Original Message-----
From: ifeffit-bounces at millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Wayne
Lukens
Sent: Donnerstag, 10. Januar 2008 21:59
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] Atoms & Feff for Ferrihydrite Structure

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.

Sincerely,

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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