[Ifeffit] FDMNES Simulation for ZnO

[Robert Gordon]

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
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> Unsubscribe:http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20230206/10389da5/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 15JmPx0pSzFX09rg.png
Type: image/png
Size: 53018 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20230206/10389da5/attachment-0002.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.png
Type: image/png
Size: 37495 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20230206/10389da5/attachment-0003.png>