Hi Danting, I took a quick look at this. I like FDMNES, but I was not able to improve much on the spectrum using it. There might be more to tweak, but I also tried FEFF10, and I think that has done quite well, particularly between 10 and 40 eV above the edge - exhibiting the finer structure on the second main feature: The shoulder at the edge and the enhancement at ~ 55eV above are still not as well-reproduced, but I think this is better than what FDMNES has yielded so far. Maybe someone else might have suggestions for how to further improve the agreement. cheers, -R. On 2023-02-03 8:12 a.m., Chen, Danting wrote:
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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