I am not familiar with FDMNES but it looks like you may have the core-hole
broadening parameter set too high.
Carlo
On Fri, Feb 3, 2023 at 10:12 AM Chen, Danting
Dear All,
I tried to run some simulations through FDMNES about XANES of ZnO with the absorber of Zn, and there are the results for simulated ZnO (red) compared with the experimental one (Green curve).
The white line matches well but the two additional peaks are not shown in the spectrum of simulated ZnO. I attached the input file for FDMNES here. Do you have any idea to improve it? I am quite new to running the simulation and would appreciate if you can give me some directions to modify it.
Best Wishes,
Danting
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