Hi XUwei,
If you are interested in simulating the pre-edge and XANES region, I
would suggest looking at the FDMNES package. This is a great alternative
to JFEFF for detailed DoS and XANES simulations based on the structural
models.
https://fdmnes.neel.cnrs.fr/
SEB
On 1/9/2024 8:24 AM, 徐微 wrote:
Dear IFEFFIT Team,
I hope this message finds you well. I am writing to inquire about the
capabilities of the Demeter software suite, specifically regarding its
ability to simulate spectra from given structural data.
I am particularly interested in understanding whether Demeter can be
used to generate X-ray absorption spectra based on detailed structural
information. This functionality would be extremely valuable for my work.
Could you please provide information on whether Demeter includes this
feature? Additionally, if there are any relevant guidelines or
documentation on how to use Demeter for this purpose, I would greatly
appreciate if you could point me in the right direction.
Thank you for your time and assistance. I look forward to your response.
Best regards,
XUwei
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--
Dr. S. Esmael Balaghi
Postdoctoral researcher
University of Freiburg
Freiburg Center for Interactive Materials and Bioinspired Technologies (FIT)
Georges-Köhler-Allee 105
D-79110 Freiburg
Germany
Phone: +49 761 203 95070 (Office: 00.024)
Email: esmael.bala...@fit.uni-freiburg.de
Linkedin: www.linkedin.com/in/esmael-balaghi
<https://www.linkedin.com/in/esmael-balaghi/>
Homepage:
https://www.nanomaterialien.uni-freiburg.de/group/members/esmael_balaghi
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