[Ifeffit] Problems with GeO2

Leandro Araujo leandrolangie at gmail.com
Sat Jul 22 06:31:32 CDT 2006

Hi Andreas,

I don't really qualify as "someone who has some experience with
calculating XANES spectra", but I remeber reading something about GeO2
input files when studying Artemis' manual. If you take a look at the
manual you'll see that there might be a problem with GeO2 and a shift
vector may have to be added in the creation of the FEFF input file. By
the way, which FEFF input file are you using? The cassiterite-like
from the atoms/webatoms database? Or have you created your own input
file? Anyways, adding the shift vector may be a solution.

Hope this helps,

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