Re: [Ifeffit] XANES simulation K-edges

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 On Wed, Aug 19, 2015 at 10:00 AM,

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Today's Topics:

1. XANES simulation K-edges (Debora Meira)

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Message: 1 Date: Wed, 19 Aug 2015 08:50:47 +0000 From: Debora Meira To: "ifeffit@millenia.cars.aps.anl.gov" Subject: [Ifeffit] XANES simulation K-edges Message-ID: Content-Type: text/plain; charset="iso-8859-1"

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