January 2024 - Ifeffit - millenia.cars.aps.anl.gov

Query: abnormal FT-EXAFS peak at ~1.1A
by Huaming 29 Jan '24

29 Jan '24

Hello! I faced an issue with fitting of FT-EXAFS data (Rh@zeolite) with Artemis. There is one distinct peak located at ~1.1 angstron. The intensity is comparable to the nearby peak of Rh-O scattering. I wonder the peak (~1.1A) is a real peak or just noise. Raw data is enclosed. Another question is why S02 can be negative in data fitting with Artemis. Cheers, Huaming

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Query: Demeter
by Robbie Taylor 24 Jan '24

24 Jan '24

Good Afternoon, Hope you are well! Please could you advise when Demeter was last updated? And if it is still in active development / regularly bug fixed? Best wishes, Robbie Taylor (he/him) | Software Officer - Vendor Management | IT & Digital | Manchester Metropolitan University 8th Floor | Bridgewater House | Whitworth Street | Manchester, M1 6LT | United Kingdom |[cid:image001.jpg@01DA4A1A.9404F950] [cid:image002.jpg@01DA4A1A.9404F950] Before acting on this email or opening any attachments you should read the Manchester Metropolitan University's email disclaimer available on its website at mmu.ac.uk/emaildisclaimer<http://www.mmu.ac.uk/emaildisclaimer> "Before acting on this email or opening any attachments you should read the Manchester Metropolitan University email disclaimer available on its website http://www.mmu.ac.uk/emaildisclaimer "

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bug in Athena
by Alexander Zherebker 24 Jan '24

24 Jan '24

Hello! I faced an issue with 0.9.26 Athena. Doing LCF the option for weights doesn't really work so I keep getting negative components. Cheers, Alex

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Question about mixed second coordination shell
by Otal Eugenio 18 Jan '24

18 Jan '24

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_otal(a)shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates ¯\_(ツ)_/¯¯\_(ツ)_/¯ Who is John Galt? ¯\_(ツ)_/¯¯\_(ツ)_/¯

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Inquiry About Demeter's Capabilities in Simulating Spectra from Structures
by 徐微 17 Jan '24

17 Jan '24

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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