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
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@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@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: this
problem can be solved.
Best regards,
Andreas
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