Manju,


On Wed, Jul 11, 2018 at 8:04 AM manju rao <manju.rao007@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?

--Matt