Hi Matt As I am new to FEFF, I was estimating SO2 to be equal to 1 for XANES. But I don't know if it was good to have such guess or not. By changing Exchange card from 0 0 0 0 to 0 0 0 2, I am getting a noticeable change in absorption edge. The edge showed a little shift to higher energy and also slight fall in amplitude of edge. These changes are not ignorable. So I am confused about what approach to follow. Manju Sent from my iPhone
Hi Manju,
On Fri, Jul 13, 2018 at 11:55 PM manju rao
Hi Matt
As I am new to FEFF, I was estimating SO2 to be equal to 1 for XANES. But I don't know if it was good to have such guess or not.
OK. Just be be clear, using S02=0 will tell Feff to *not* set S02 to 1, and that will alter the result.
By changing Exchange card from 0 0 0 0 to 0 0 0 2, I am getting a noticeable change in absorption edge.
OK, that's good. Using a ground state potential should give different results from using the Hedin-Lundquist model. Were you expecting to change this parameter and get no change in output?
The edge showed a little shift to higher energy and also slight fall in amplitude of edge. These changes are not ignorable. So I am confused about what approach to follow.
There are a number of parameters for Feff9, and changing these does typically alter the result -- it's more or less why they exist. Sorry if this sounds curt of impolite, but I don't understand what you are expecting to happen. What are you hoping to get out of these calculations? --Matt
Thanks Matt for briefing about those parameters. Actually the thing is, I don't have any literature support of the edge which I am simulating. And the experimental data with me is greatly differing from the simulated one, which is expected due to presence of some defects in crystal structure. So, with FEFF, I want to see the effect of defect introduction in crystal structure. But the confusion is lying for the choice of parameters which I could use for a particular simulation. Regards, Manju
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manju rao -
Matt Newville