[Ifeffit] XANES from FEFF9

Matt Newville newville at cars.uchicago.edu
Fri Jul 13 14:27:38 CDT 2018


On Wed, Jul 11, 2018 at 8:04 AM manju rao <manju.rao007 at gmail.com> wrote:

> Hi.
> I am trying XANES simulation in FEFF9. My system of calculation is SrZnO2
> and I am simulating Sr K edge.
> I noticed that on changing SO2 card from 0.0 to 1.0, there is change in
> position as well as profile of absorption edge.

​I believe S02=0 tells Feff to automatically estimate  S02.  It is not
surprising to me that this would give a result different from setting S02
to 1.0.  Were you expecting those to be the same?

> Also, by selecting or deselecting EXCHANGE card, some changes are also
> there.

​Yes, changing the EXCHANGE card will change the results.   Generally
speaking, changing the inputs will change the results ;).

> So, which approach is to be followed to obtain trust-able spectra?

Well, how different are the results when you change these inputs?

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