Re: [Ifeffit] Inquiry About Demeter's Capabilities in Simulating Spectra from Structures

[Esmael Balaghi]

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 

Homepage: 
https://www.nanomaterialien.uni-freiburg.de/group/members/esmael_balaghi
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Re: [Ifeffit] Inquiry About Demeter's Capabilities in Simulating Spectra from Structures

[alexeyboubnov]

Dear Xuwei,If you are interested in near edge spectra, you should use FEFF, 
which comes with a dedicated interface JFEFF, refer 
tohttps://times-software.github.io/feff10/Best regards, Alexey 
 Original message From: 徐微  Date: 
1/9/24  08:24  (GMT+01:00) To: ifeffit@millenia.cars.aps.anl.gov Cc: 杨波 
 Subject: [Ifeffit] Inquiry About Demeter's 
Capabilities in Simulating Spectra from Structures p {margin:0 0 14px 
0}.default-font-1704785066401 {font-size: 14px;font-family: 宋体, arial, Verdana, 
sans-serif}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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[Ifeffit] Inquiry About Demeter's Capabilities in Simulating Spectra from Structures

[徐微]

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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