[Ifeffit] XANES from FEFF9
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:
> 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
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Ifeffit