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

Artemis warning after FEFF calculation---can't close GLOB filehandle
by Xinyu Luo 10 Feb '22

10 Feb '22

Dear ifeffit memebers, I received an Artemis warning after importing a CIF file into FEFF calculation as usual, which said, “Can’t close GLOB(…) filehandle at …” I first assumed it might be caused by some system errors. So I tried this CIF file on another PC and received a similar warning---can’t close a GLOB() filehandle. Also, I tried FEFF8 using Webatoms, but this still didn't work... Is that due to the CIF file itself or the software bug on my PC? I never met this situation before because it's always been very smooth to import a CIF file and generate atomic coordinates and paths before fitting... I don’t know how to handle this. The CIF file is attached. I appreciate any suggestions that might be helpful. Thank you for your time! Xinyu Luo

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Re: [Ifeffit] [Ext] Larch install error on MacOS 12.2
by Jeffrey Terry 09 Feb '22

09 Feb '22

Hi Stefan, We recently updated our EXAFS Neo analysis package to work with the new version of Larch. I installed Larch using the detailed instructions on our GitHub site on a number of Macs* running OS X 12.x this weekend. https://github.com/laumiulun/EXAFS-Neo-Public If you want to use the Larch GUIs, you need to take the additional step of: larch -m Which puts links to the GUIs on the desktop. Our code calls uses larch Python routines so we have developed a fairly robust procedure for making sure larch installs correctly on all operating systems. Hope that helps. Jeff *all M1 machines but I don’t expect it will make a difference Jeff Terry Interim Chair, Department of Social Sciences Professor of Physics Professor of Mechanical, Materials, and Aerospace Engineering Editor, Applied Surface Science Illinois Institute of Technology 3101 S. Dearborn St. Chicago IL 60616 630-252-9708 Sent from my iPhone > On Feb 9, 2022, at 2:05 AM, Mangold, Stefan (IPS) <stefan.mangold(a)kit.edu> wrote: > Dear all, > > I upgraded a machine to 12.2 (MacPro), Larch was installed via binary installer. Afterwards Larch didn’t launch. I did a re-install with the binary installer and this didn’t work, because already installed. deleted it, but this also didn’t work > > tried > > pip install xraylarch > > stopped > with > ERROR: Failed building wheel for fabio > Failed to build fabio > > also no director with XAS viewer created. > > > best regards > > Stefan Mangold > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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Postdoc position in X-ray spectroscopy at NSLS-II
by Stavitski, Eli 08 Feb '22

08 Feb '22

NSLS-II is seeking exceptional candidates for a research associate position in the Hard X-ray Scattering and Spectroscopy program. The successful candidate will work collaboratively with the ISS team and supporting technical, engineering and controls staff. They will be involved in developing, commissioning, and testing custom sample environments for catalysis experiments, including high pressure gas and integration of the high energy resolution spectrometers in the ISS operando catalysis research infrastructure. They will also be involved in the support of the users at the beamline, including industrial partners. Leveraging the technical developments, the successful candidate will conduct mechanistic studies of catalytic carbon dioxide hydrogenation at high pressures in collaboration with ISS scientists. See full posting at https://jobs.bnl.gov/job/upton/postdoctoral-research-associate-catalysis-an… ____________________________________ Eli Stavitski, PhD, Physicist Inner Shell Spectroscopy (ISS) Lead Beamline Scientist National Synchrotron Light Source-II Bldg. 743, Brookhaven National Laboratory Upton, NY 11973-5000 631 344 8641 istavitski(a)bnl.gov<mailto:istavitski@bnl.gov> https://www.bnl.gov/ps/beamlines/beamline.php?r=8-ID

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Research scientist position at DOE-NETL
by Mengling Stuckman 07 Feb '22

07 Feb '22

Dear ifeffit members, We are looking for talented environmental scientist/engineer familiar with soil science and synchrotron application experiences at Leidos working for US Department of Energy - National Energy Technology Laboratory, Pittsburgh, PA: Environmental Scientist / Engineer (myworkdayjobs.com) <https://leidos.wd5.myworkdayjobs.com/External/job/Pittsburgh-PA/Environment…> This is a full-time research scientist position that will help with the following projects: (1) converting oil and gas drilling wastes to soil supplements; (2) synchrotron microprobe and bulk XAS studies on critical mineral characterization in different coal byproducts (e.g., REE in fly ash). If you have any related questions, feel free to let me know at mengling.stuckman(a)netl.doe.gov. Thank you, Mengling -- Mengling Stuckman Leidos Technical Fellow National Energy Technology Laboratory U.S. Department of Energy Pittsburgh, PA mengling.stuckman(a)netl.doe.gov Office: 412-386-7387

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Fwd: Position at USDOE-NETL
by Mengling Stuckman 07 Feb '22

07 Feb '22

Dear ifeffit members, We are looking for talented environmental scientist/engineer familiar with soil science and synchrotron application experiences at Leidos working for US Department of Energy - National Energy Technology Laboratory, Pittsburgh, PA: Environmental Scientist / Engineer (myworkdayjobs.com) <https://leidos.wd5.myworkdayjobs.com/External/job/Pittsburgh-PA/Environment…> This is a full-time research scientist position that will help with the following projects: (1) converting oil and gas drilling wastes to soil supplements; (2) synchrotron microprobe and bulk XAS studies on critical mineral characterization in different coal byproducts (e.g., REE in fly ash). If you have any related questions, feel free to let me know at mengling.stuckman(a)netl.doe.gov. Thank you, Mengling -- Mengling Stuckman Leidos Technical Fellow National Energy Technology Laboratory U.S. Department of Energy Pittsburgh, PA mengling.stuckman(a)netl.doe.gov Office: 412-386-7387

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Re: [Ifeffit] Postdoctoral position for Synchrotron Studies of Molten Salts, Solutes and Interfaces
by Gill, Simerjeet 07 Feb '22

07 Feb '22

Hello XAFS Community, On behalf of Energy Frontier Research Center on Molten Salts in Extreme Environments (MSEE) at Brookhaven National Laboratory (BNL), I would like to bring your attention to postdoctoral Research Associate position within the Energy Frontier Research Center (EFRC) on Molten Salts in Extreme Environments. The position requires a Ph.D. degree in chemistry, physics, materials science or a related field. The interdisciplinary research will focus on structural and spectroscopic investigation of molten salts, solutes in them, and liquid-solid interfaces. You can find the detailed description of the position requirements and apply online, go to https://jobs.bnl.gov<https://jobs.bnl.gov/> under Job ID 2921(https://jobs.bnl.gov/job/upton/post-doc-synchrotron-studies-of-molten-… The postdoc will investigate molten salt systems using NSLS-II beamline facilities at Brookhaven National Laboratory, with X-ray absorption fine structure along with x-ray scattering techniques. This position will be in Nuclear Science and Technology Department at Brookhaven National Lab, Under supervision of Dr. Simerjeet Gill. Responsibilities will include performing synchrotron experiments on molten salt systems with and without actinides and collaborating with other participants of MSEE-EFRC. For inquiries, please email me at gills(a)bnl.gov<mailto:gills@bnl.gov>. Thank you, Simerjeet K Gill, Group leader, Nuclear Science and Technology Department, Brookhaven National Lab, Upton, NY 11973

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Postdoc position available at PAL
by 이국승(에너지환경소재연구팀) 28 Jan '22

28 Jan '22

Dear ifeffit members, I would like to let you know a postdoc position available at 8C Nano-XAFS beamline of PAL. Please refer to the following posting. Postdoctoral Research Associate - Pohang Accelerator Laboratory Post details: Full time / Annual contract Application deadline: until the recruitment is completed Job description - In-situ XAFS analysis of electrocatalysts (experience of XAFS analysis preferred) Requirements - PhD degree in physics, chemistry, materials science, or chemical engineering - Excellent writing and communication skills in english. Offered - USD 30,000 - 40,000 according to career If you are interested in this position, please send your CV (including list of publications) to lks3006(a)postch.ac.kr. * Additional documents can be required, for example, two letters of reference, representative publications, etc. Kind regards, Kug-Seung Lee Kug-Seung Lee, Ph.D. Staff Scientist Manager, 8C Nano Probe XAFS Beamline Pohang Accelerator Laboratory Pohang 790-784, Republic of Korea Office: +82-54-279-1522 Fax: +82-54-279-1599 C. P.: +82-10-6419-7801 Scopus : https://www.scopus.com/authid/detail.uri?authorId=56953635300 Google Scholar : ?<https://scholar.google.co.kr/citations?hl=ko&user=CRS8vHkAAAAJ>?Kug-Seung Lee? - ?Google 학술 검색?<https://scholar.google.co.kr/citations?hl=ko&user=CRS8vHkAAAAJ>

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Post-doc in catalysis at the ESRF
by Mauro ROVEZZI 27 Jan '22

27 Jan '22

Dear all, I'd like to advertise for a post-doc position in catalysis at the French CRG spectroscopy beamlines at the ESRF: https://bit.ly/32FaDCQ Please, feel free to diffuse it. Best, Mauro -- Mauro Rovezzi CNRS-OSUG | French CRG @ ESRF Beamlines FAME (BM30) & FAME-UHD (BM16) 71 Avenue des Martyrs, 38043 Grenoble, France Tel: +33(0)47688 2963 | Office: LOB-2-50

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post-doc opportunity
by Matt Newville 24 Jan '22

24 Jan '22

Hi Folks, I'd like to pass on this advertisement for a post-doc position at U Illinois at Urbana Champaign: Post-doctoral researcher, Dept of Geology, University of Illinois Urbana Champaign: XAS study of molecular complexation of PGE sulfides in high temperature and pressure geological fluids Applications are invited for a postdoctoral researcher position in the Department of Geology (School of Earth, Society and the Environment) at the University of Illinois at Urbana Champaign. We seek a person with strong background in high-temperature hydrothermal/magmatic liquids and experimental geochemistry to perform EXAFS and XANES analyses on both glasses and solutions produced in high temperature and pressure laboratory experiments. The goal is to determine the solubilities and understand the molecular complexation of PdS and PtS in hydrous alkali silicate and carbonate liquids. Experience and knowledge of synchrotron XAS analyses are required. Skills in performing experiments at high pressure and temperature as well as advanced knowledge of chemical thermodynamics and computational geochemistry are all preferred qualifications. The postdoc will have opportunities to participate in interdisciplinary research involving aspects of geoscience, chemistry, and material science. Requirements and qualifications include: PhD in mineralogy, chemistry, material science, or closely related field. Prior experience with synchrotron X-ray spectroscopy/scattering/microscopy techniques is required. Familiarity with other analytical techniques such as SEM-EDS, XRD, and ICP-MS is highly favorable. Prior experience with high pressure experimental geochemistry is preferred. Excellent oral and written communication skills This position is part of a new collaborative project between UIUC (PI C. Lundstrom), Johns Hopkins University (Co-PI D. Sverjensky), and University of Chicago (Co-PI G. Gauli). This project is funded by the Department of Energy (DOE) Basic Energy Sciences under the critical minerals and materials program (https://www.energy.gov/articles/doe-awards- 30m-secure-domestic-supply-chain-critical-materials). The selected candidate would start in late Spring 2022 at UIUC. XAS analyses at Argonne/APS would likely start in summer 2022 and occur through April of 2023 when the APS beamline shuts down. For the remainder of 2023 and 2024, XAS work using a pressurized hydrothermal cell is planned to occur at Grenoble/European Union Synchrotron facility. The initial appointment is for one year with possible renewal for another 1.5 years upon mutual satisfaction. Interested individuals should submit a single pdf file that includes: 1) a cover letter that outlines the applicant's research, expertise match to the position, and career goals; 2) curriculum vitae; 3) copies of representative recent research publications; and 4) contact information of three references, electronically to Prof. Craig Lundstrom, lundstro(a)illinois.edu. Review of applications will begin January 25, 2022. UIUC is an Equal Opportunity/Affirmative Action employer, and applications from women and under-represented minorities are particularly encouraged.-- --Matt Newville

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FEFF calculation on ferri-/ferrocyanide materials
by Hu, Yang (HIU) 23 Jan '22

23 Jan '22

Dear IFEFFIT members, I am trying to apply the FEFF calculation on Metal-[Fe(CN)6] type materials (in Larch). The calculations were successful with cif files from (K, Na)x(Cu, Ni) [Fe(CN)6] for both C-coordinated Fe and N-coordinated metals, and their results include higher-order paths. However, the calculation on NaxFe[Fe(CN)6] always gives the warning ".Two atoms very close together. Check input." and takes long time. The calculated results have some collinear 5- and 6-leg paths with several hundred or even thousand importance value. I am wondering if it is possible to limit the multiple scattering to a lower order in the calculation (such as suggested in Artemis user guide). Plus, if I only aim to model the nearest Fe-C and Fe-N for its Fe K-edge spectra, are there any alternative methods for the calculation? - I also would like to ask whether it is meaningful to do this while ignoring those multiple scatterings in this type of materials. Your help and comments are highly appreciated, Best regards, Yang

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