Hi Abhijeet,
On Thu, Mar 13, 2014 at 9:52 AM, Abhijeet Gaur
Hi Matt, Thanks for your suggestion. I will use this for the analysis of my sample. I have a query that what if I change the Mn by Zn at the Atoms page calculation so that the feff.inp file has already Zn instead of Mn. Is there any difference between the two methods.
With thanks
Abhijeet
If you replace Mn by Zn in atoms.inp, all Mn atoms will be replaced by Zn. If you do it in feff.inp, you can control which atoms (say, the central atom) are Zn and which are Mn. I think both approaches are reasonable. The "replace central atom in feff.inp" approach is a good way to simulate a dopant substitution (atom X at the Y site in structure Z), which dominates the sorts of problems I tend to look at, so I tend to think of that first. --Matt