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

Ifeffit Question
by Nicholas Weingartz 08 Oct '20

08 Oct '20

Hello List, I'm having a strange problem with my EXAFS fits in Artemis in which they seem to fly off at higher k. I was having trouble with background fitting a particularly messy data set and I wanted more control over this so I used the program PySpline to fit the background after I did the rest of the preprocessing in Athena. I then imported the data into Athena and loaded the project into Artemis. Interestingly, when I only include a single path in the fit and plot both the single path and the overall fit, the single path does not fly off but the overall fit does. I have attached an image of the issue. When I use the spline fitting built into athena, I do not encounter this issue. Has anyone ever experienced this issue before? Thanks for your help! Nicholas Weingartz Ph.D Student Department of Chemistry Northwestern University [image: image.png]

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Core-hole Lifetimes in Hephaestus 0.9.26
by Daniel Przyrembel 28 Sep '20

28 Sep '20

To Whom it may concern, I am quite sure there is a general lifetime/energy-width conversion error in Hephaestus: All core-hole lifetimes seem to come out too long by a factor of - as it seems exactly - 10: E.g. the lifetime of the F K-edge with a width of 0.25 eV is given as 25.30 fs instead of ca. 2.6 fs (width = h_bar / lifetime). This glitch was present in 0.9.25 already and, as I noticed after updating, prevails in 0.9.26. I have not tried earlier versions. Best regards, Daniel

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EXAFS fitting sum of all paths in R space
by Ashwini Kumar Poswal 23 Sep '20

23 Sep '20

Dear All, I have one problem regarding the sum of all paths (R-space) after fitting. If we include many paths for the fitting, the fitting shows a good fit but after fitting, I select all paths and export (using Artemis [Data] window: save data + marked paths as |χ(R)|. I plotted all paths in origin as well as the sum of all paths. But when I add up all the contributions from all the paths, the deviation at larger paths is extraordinarily high and not equal to final fit. I am attaching a figure for illustration. It is clearly seen that the final fit is lesser compared to one of the path and the sum of all paths is quite high compared to fit (as shown in second figure. Can anybody suggest, how to sum different paths? [image: image.png] [image: image.png] Regards *Ashwini Kumar Poswal* *Mumbai* *Tel.-+91 (022) 25595081*

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Requesting guidance in understanding results from Athena
by Deepak Varanasi 13 Sep '20

13 Sep '20

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Postdoctoral fellowship in AI - related field
by Anatoly Frenkel 12 Sep '20

12 Sep '20

Please pass this info to anyone interested in this opportunity, particularly, those students who are about to obtain their PhD and looking for postdoctoral fellowships. This one may be suitable for those who plan to use data science approaches for interpreting XANES and EXAFS data and apply them to interdisciplinary research projects. https://www.stonybrook.edu/commcms/iacs/opportunities/fellowships/Postdocto… You are welcome to contact me if you are interested. Anatoly ------------------------------------------------------------------- Anatoly I. Frenkel Professor Department of Materials Science and Chemical Engineering Stony Brook University Stony Brook, NY 11794, Ph: 631-632-2751 Email: anatoly.frenkel(a)stonybrook.edu <https://mail.bnl.gov/OWA/redir.aspx?C=F6wCGt4adziN6IvpdRQ-rWdgy3Oaoif_x-0yb…> http://you.stonybrook.edu/frenkel Joint Appointment: Chemistry Department, Brookhaven National Laboratory Upton, NY 11973. Ph: 631-344-3013. Group: 631-344-3494 Email: frenkel(a)bnl.gov https://www.bnl.gov/chemistry/bio/FrenkelAnatoly.asp Spokesperson, Synchrotron Catalysis Consortium (SCC) at BNL http://you.stonybrook.edu/scc2 -------------------------------------------------------------------

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XAFS short course at BNL: Nov. 18-20, 2020
by Anatoly Frenkel 11 Sep '20

11 Sep '20

Dear mailing list subscribers: Please pass this information along to your group members or others who may be interested in this. As it has done every year since 2005, on* Nov. 18-20, 2020*, Synchrotron Catalysis Consortium (SCC) will run an annual short course on X-ray absorption fine structure techniques and applications. *Date of Event:* November 18-20, 2020 *Official Name of Event: * Short course on X-ray Absorption Fine Structure: Application to Nanomaterials *Description: * Every year Synchrotron Catalysis Consortium, in partnership with NSLS-II, organizes and runs a 3-day short course to those interested in learning about the use of x-ray absorption spectroscopy methods. This year, the course will be offered online from November 18–20, 2020. The course will be useful for those scientists' who already possess basic experience with XANES and EXAFS methods, including experiment and data analysis, and are interested in advanced analysis and modeling methods applicable for nanomaterials research. The course will be run in a flip classroom mode. Participants will study video-presentations of leading experts in XAFS methods and applications in advance of the workshop. The video-lectures will be assembled to follow the workshop agenda. During the workshop, the instructors will divide participants in breakout sections for in-depth problem solving, data analysis and modeling, to best match participants and their research interests. There will be Q&A sessions on the subject of the lectures, and in depth practicums of the EXAFS and XANES analysis software programs. The course will be open to 80 participants, selected based on their application materials. Further info about the course, including the application materials and the deadlines, is available here: https://www.bnl.gov/xafs2020/ Note the application deadline: September 27, 2020. For past XAFS workshops, and information about the SCC-supported beamlines and capabilities, please visit the SCC web sites: https://you.stonybrook.edu/scc2/xafs-workshops/ For any questions, please contact me. Best regards, Anatoly ------------------------------------------------------------------- Anatoly I. Frenkel Professor Department of Materials Science and Chemical Engineering Stony Brook University Stony Brook, NY 11794, Ph: 631-632-2751 Email: anatoly.frenkel(a)stonybrook.edu <https://mail.bnl.gov/OWA/redir.aspx?C=F6wCGt4adziN6IvpdRQ-rWdgy3Oaoif_x-0yb…> http://you.stonybrook.edu/frenkel Joint Appointment: Chemistry Department, Brookhaven National Laboratory Upton, NY 11973. Ph: 631-344-3013. Group: 631-344-3494 Email: frenkel(a)bnl.gov https://www.bnl.gov/chemistry/bio/FrenkelAnatoly.asp Spokesperson, Synchrotron Catalysis Consortium (SCC) at BNL http://you.stonybrook.edu/scc2 -------------------------------------------------------------------

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Unable to Import Data In Athena
by Angshuman Gupta 04 Sep '20

04 Sep '20

Dear sir, I am new to this mailing list and excuse me if the question had already been asked. I am not able to import data in the Athena software. I tried to import some of the examples data like Fe_lepidocrocite.000 in the Fe standards folder while importing the data I encountered an error (screenshot has been attached along with the log file generated in the terminal). I am using Linux Mint 18.3 Sylvia OS and perl 5, version 22, subversion 1 (v5.22.1). I followed the instruction for installation here " https://bruceravel.github.io/demeter/documents/SinglePage/demeter_nonroot.h… " I will be thankful if you could suggest something to getting rid of this issue. Thank you Angshuman Gupta PhD scholar IIT Bombay

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Co K-edge XAS spectra of Co(OH)2 and CoOOH
by Carlos Triana Estupinan 27 Aug '20

27 Aug '20

Dear mailing list, I am looking for the Co K-edge XAS spectra of Co(OH)2 and CoOOH containing both the XANES and EXAFS regions at room temperature. Thank you in advance. Kind regards, -- *Carlos A. Triana* PHD. - LIC.PHIL. Sciences Physics MSC.*-* BSC. Sciences Physics Postdoctoral research fellow University of Zürich Switzerland TEL: +41 076 814 41 60

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web apps for X-ray data and XAS library
by Matt Newville 14 Aug '20

14 Aug '20

Hi Folks, I was fortunate enough to have a summer student this crazy summer and had them work (from home, of course!) on web applications for X-ray data resources, including absorption calculations for materials. The result is a bit like a web version of Hephaestus and is currently at both https://xraydb.xrayabsorption.org/ and https://millenia.cars.aps.anl.gov/xraydb/ While similar to Hephaestus, there are some differences too. There are pages for absorption and fluorescence lines, absorption length calculations, ion chamber flux calculations, mirror reflectivities, scattering factors, and mono Darwin widths. Many of the calculations will show interactive plots, links to data, and/or a link to a python script to reproduce the calculation. Questions, comments, complaints, or suggestions for making this better are most welcome. We may have missed your favorite Hephaestus feature - is so, please let us know. Also: the X-ray Data Library - a collection of XAS spectra - has moved to https://xaslib.xrayabsorption.org/ <https://xraydb.xrayabsorption.org/> This has also expanded some (well, now with about 270 spectra), and added several features, notably interactive plots. Again, any comments or suggestions for making this better would be most welcome. I will be adding more data to this library, but I also ask that if anyone has data they can and would like to share on this site, please let me know. Thanks for any feedback or suggestions you might have. --Matt

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RE-REGISTRATION Request for SSRL Summer School
by Ritimukta Sarangi 05 Aug '20

05 Aug '20

Hello everyone, This message is going out at *11:23 AM PST on Aug 5, 2020*. Our registration website for the summer school has been overwhelmed by requests and we had to stop registration and fix some of the errors. I request that *if you registered before that time, please go ahead and re-register* for the summer school program. I apologize for the issues and request your continued patience with us in determining the best way to support smooth operations for this unprecedented amount of interest in the school. Thank you, Riti Sarangi p.s -please email me at ritis(a)slac.stanford.edu, if you have any questions.

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