[Ifeffit] [Ext] FDMNES Simulation for ZnO

[Carlo Segre]

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 <danting.chen.19 at ucl.ac.uk>
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
>


-- 
Carlo U. Segre (he/him) -- Duchossois Leadership Professor of Physics
Professor of Materials Science & Engineering
Director, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://phys.iit.edu/~segre   segre at debian.org
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20230203/58f09981/attachment-0001.htm>
-------------- 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/20230203/58f09981/attachment-0001.png>