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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Re: [Ifeffit] Question about mixed second coordination shell

[Robert Gordon]

Hi Otal,

I ran a quick FEFF simulation just to see what is present under that 
second peak in the FT.

There are many more shells than just TM and Na...e.g.


There is significant multiple scattering and another backscattering peak 
(Fe-O) at
3.6Angstroms. All of these are going to spread underneath that peak in 
the FT. You might
also be getting some interference from the 4.07A MS stuff. It doesn't 
seem a surprise that

just including TM and Na is giving problems.

What is your high-R cutoff? Have you tried including multiple-scattering 
or that 4th backscattering

contribution?

cheers,
Robert

On 2024-01-09 12:06 a.m., Otal Eugenio wrote:

Dear all,
Happy New Year!
I am dealing with the fitting of NaMn0.3Fe0.4Ni0.3O2 second shell.
I have Mn, Ni, and Fe at 2.9772Å and Na at 3.1859Å, showing only one 
shell. If I use any of the transition metals (dZ <5) for fitting the 
second coordination shell. fitting is fine, but when I introduce the 
Na path, the fitting has no sense, CN_Na grows and also its error.
Even including Na, I have Nvary = 10 and Ninp = 13.98, so I am getting 
out of ideas and nothing helpful in the ifeffit Archive until now.
Is there any strategy for dealing with mixed second coordination 
shells? I am attaching the file exported from Larch and the cif file.

Best regards.


(^ㅇᆽㅇ^)(=˃ᆺ˂=)(= ༝ =)

Eugenio H. OTAL
Assistant Professor
Dept. of Materials Chemistry
Shinshu University
4-17-1 Wakasato, Nagano 380-8553, JAPAN
eugenio_o...@shinshu-u.ac.jp 
https://sites.google.com/view/zettsu-laboratory/news-updates 



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