Manju,
On Wed, Jul 11, 2018 at 8:04 AM manju rao
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? --Matt