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

Meaning of ldosNN
by jaskirat brar 05 Mar '24

05 Mar '24

Dear list I have a question regarding DOS calculations using feff. (I am using feff8.2) I have calculated the DOS of V-doped Ni, with Ni as the central atom and Ni and V as neighboring atoms. The potential indexes are 0 - Ni 1 - Ni 2 - V I have obtained ldos00.dat, ldos01.dat, and ldos02.dat files corresponding to the l-projected DOS for the NNth potential index. I am not clear about the meaning of ldosNN. Does it correspond to the DOS of the central atom modified by the presence of the potential index NN? If yes, does ldos02 contain the effect of both potentials 01 and 02 or that of just 02? If this is not the case, what does ldosNN mean? Kindly provide your comments to clarify this. Thanks in advance. Jaskirat Brar FMP Lab, South Campus IIT Mandi, H.P., India

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Re: [Ifeffit] Ifeffit Digest, Vol 252, Issue 21
by Ryuichi Shimogawa 21 Feb '24

21 Feb '24

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test/validation sample for air-sensitive sample cells?
by Gerald T. Seidler 21 Feb '24

21 Feb '24

Dear XAFS community, We've been developing air-sensitive sample cells for several of our XAFS experiments, but we don't have a good way of characterizing how well they actually reject air and water. Does anyone have recommendations for easily available 3d transition metal compounds that have a 'reasonable' amount of air sensitivity for purposes of sample call validation? Any suggestions for other methods to validate performance? We would grind the sample and form a pellet with a degassed binder, in a glovebox or glovebag. With thanks, Jerry -- *Gerald Seidler* *Professor, Physics Department* *University of Washington* *https://urldefense.us/v3/__http://faculty.washington.edu/seidler/index.html__;!!G_uCfscf7eWS!bc8I7gtiYjYV5xc8tbm1xHCOWp8emLi4nZo7rvTjsDdGw3JMBVgas9avdYSiT995CKzLi-eu2GCc0RfkE-Cz2uX2VeU-3A$ <https://urldefense.us/v3/__http://faculty.washington.edu/seidler/index.html… >* *seidler(a)uw.edu <seidler(a)uw.edu>*

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Larix.desktop on Arch Linux AttributeError: 'list' object has no attribute 'shape'
by Chris Vijeu 19 Feb '24

19 Feb '24

Hello, So I recently installed Larch on two different machines running two different distributions of Arch (Manjaro and EndeavourOS). When I am starting Larix.desktop from the terminal and open a .xlsx data file with two columns (energy and intensity), I get the following error: Traceback (most recent call last): File "/home/chris/xraylarch/lib/python3.11/site-packages/larch/wxxas/xasgui.py", line 1162, in onReadDialog self.onRead(path) File "/home/chris/xraylarch/lib/python3.11/site-packages/larch/wxxas/xasgui.py", line 1187, in onRead self.show_subframe('readfile', ColumnDataFileFrame, filename=path, File "/home/chris/xraylarch/lib/python3.11/site-packages/larch/wxxas/xasgui.py", line 1114, in show_subframe self.subframes[name] = frameclass(self, **opts) ^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/chris/xraylarch/lib/python3.11/site-packages/larch/wxlib/columnframe.py", line 870, in __init__ self.set_energy_units() File "/home/chris/xraylarch/lib/python3.11/site-packages/larch/wxlib/columnframe.py", line 1208, in set_energy_units ncol, npts = workgroup.data.shape ^^^^^^^^^^^^^^^^^^^^ AttributeError: 'list' object has no attribute 'shape' I haven't modified any of the respective files at all. This is what the programme came as. Chris Cristian Vijeu, Postgraduate PhD Student, Materials for Energy and Electronics Division of Natural Sciences

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Fe K-edge maghemite (gamma-Fe2O3)
by Christian Wittee Lopes 17 Feb '24

17 Feb '24

Dear XAFS community, Does anyone have a Fe K-edge XAS spectrum of maghemite (gamma-Fe2O3) sample or standard? Thank you in advance. Best, Christian Wittee Lopes -- Christian Wittee Lopes Professor Adjunto *Departamento de Química - Setor de Ciências Exatas* Universidade Federal do Paraná (UFPR) *Curitiba - Paraná* *LinkedIn <https://www.linkedin.com/in/christian-wittee-lopes-561855219/> | ORCID <https://orcid.org/my-orcid?orcid=0000-0001-8420-1958> | Lattes <http://lattes.cnpq.br/4953371870936050>*

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XAS data on U-oxychloride standards
by Nirmalendu Patra 15 Feb '24

15 Feb '24

Dear All, Can anyone share the XAS data collected at U L3-edge on various Uranium Oxychloride standards. ? Thank you. Kind regards, *Nirmalendu Patra*

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Problem with cif files using Larch
by Otal Eugenio 15 Feb '24

15 Feb '24

Dear all. I am trying to generate the path for fitting Mn and Ni K edge at LiMn1.5Ni0.5O2 using cif files from ICSD. I receive this error: *Elements: ['Li', 'Mn', 'Ni', 'O']Sites: [2.08337619 6.16682619 6.08352381] Li:0.980Traceback (most recent calls last): File "C:\Users\Me\xraylarch_2023_10\Lib\site-packages\larch\wxlib\cif_browser.py", line 447, in onShowCIF sites = ['%d' % (i+1) for i in range(len(sites))] ^^^^^^^^^^TypeError: object of type 'PeriodicSite' has no len()* I also attached the cif. Any hint to go forward? 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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Ir standards
by Ольга Филимонова 13 Feb '24

13 Feb '24

Hello! Does everyone have standards of metallic Ir, IrO2 etc.? (L3-edge, both XANES and EXAFS would work). Thank you! Sincerely, Olga -- Olga Filimonova Post-doc researcher - BM28 - XMaS Office: 30-1-24 Extension: 2436 European Synchrotron Radiation Facility (ESRF), Grenoble, France

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weak scattering from second-nearest neighbors for single atom catalysts
by Qiang 08 Feb '24

08 Feb '24

Hi everyone, I would like to have a discussion about the common EXAFS for single atom catalysts. It is usually observed that there is only one strong peak around 1.5A in EXAFS, and it is attributed to the nearest neighbors of O or N. Take an example of Pt1/CeO2 catalyst. Pt single atom is coordinated with a few oxygens, i.e., PtOx. These oxygens constitute the first shell of Pt. It is supposed that these O should also attach to the metal element of the support (Ce here). So there is also Pt-O-Ce structure. Why it doesnot have strong scattering peak in EXAFS? Is it that because the Pt-O-Ce formed is not ordered, or it is actually not a bond just some weak contact? Thank you very much. Qiang

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Larch version up problem
by 정은석 07 Feb '24

07 Feb '24

Hello~ I used Larch 0.9.71. until now. However, I would like to update larch and I reinstall anaconda and larch. I installed Larch 0.9.74. as following installation guide I didn't have any problems during the installation process. However, I faced problems during feffit fitting. Before, I used feffit fitting in larch 0.9.71., and then I hadn't had any problems. I only changed larch as new version. What am I doing? When I run feffit fitting, I have debugs as the below: ------------------------------------------------------------------------------------------------------------------------- File "c:\Users\Administrator\Desktop\RL\feffit_error_test\test-feffit.py", line 51, in <module> out = feffit(pars, dset) ^^^^^^^^^^^^^^^^^^ File "C:\ProgramData\anaconda3\envs\xraylarch\Lib\site-packages\larch\xafs\feffit.py", line 645, in feffit ds.prepare_fit(params=params, other_hashkeys=dset_hashkeys) File "C:\ProgramData\anaconda3\envs\xraylarch\Lib\site-packages\larch\xafs\feffit.py", line 374, in prepare_fit self._generate_hashkey(other_hashkeys=other_hashkeys) File "C:\ProgramData\anaconda3\envs\xraylarch\Lib\site-packages\larch\xafs\feffit.py", line 291, in _generate_hashkey dat = [self.data.ek0, self.data.e0, self.data.rbkg] ^^^^^^^^^^^^^ AttributeError: 'Group' object has no attribute 'ek0' ---------------------------------------------------------------------------------------------------------------------- -- Best regards, Ph. D. Eun-Suk Jeong X-ray absorption fine structure(EXAFS+XANES) Mobile:+82-10-4628-9896

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