Hi Debora,
The edge energies are very difficult to calculate, and FEFF only calculates
them to roughly 5% accuracy. In this case the accuracy is actually much
better. However, relative edge energies between different systems may be
more reliable. Most comparisons between theoretical and experimental XANES
allow for a shift of the edge to align the spectra. If the comparison is of
several systems, a single shift should be used for all of them.
Cheers,
Josh Kas
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than "Re: Contents of Ifeffit digest..." Today's Topics: 1. XANES simulation K-edges (Debora Meira) ---------------------------------------------------------------------- Message: 1
Date: Wed, 19 Aug 2015 08:50:47 +0000
From: Debora Meira Dear all,
I'd like to know which kind of concern I should have for feff to simulate
the XANES for K-edges. I'm asking because I'm trying to simulate Sn K-edge
and I have around 30 eV energy shift for the edge position. Can it be
related with a wrong parameter for one of the cards?
Thank you, Debora Meira