[Ifeffit] XANES simulation K-edges

Joshua Kas joshua.j.kas at gmail.com
Wed Aug 19 13:12:26 CDT 2015


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, <ifeffit-request at millenia.cars.aps.anl.gov
> wrote:

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>    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 <debsmeira at hotmail.com>
> To: "ifeffit at millenia.cars.aps.anl.gov"
>         <ifeffit at millenia.cars.aps.anl.gov>
> Subject: [Ifeffit] XANES simulation K-edges
> Message-ID: <BLU181-W70FD27721CD14A2C97998CAD670 at phx.gbl>
> 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
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