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

Conduction band energy and deltae0
by Melike Babucci 12 Mar '22

12 Mar '22

Dear all, For a reliable comparison of two EXAFS data sets (lets say before and after Cu-doping), which parameters should be kept consant in the first model? I understand that sigma^2 values should be the same in two fittings, and I would see a change in coordination numbers and deltaE0 and deltar after Cu doping. Is that a good approach? Does the new deltaE0 indicate a change in the conduction band energy? Thanks in advance. Best regards, Melike N?r du har kontakt med oss p? Uppsala universitet med e-post s? inneb?r det att vi behandlar dina personuppgifter. F?r att l?sa mer om hur vi g?r det kan du l?sa h?r: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy

2 1

Open postdoc position at DESY XAFS beamline
by Edmund Welter 10 Mar '22

10 Mar '22

Dear colleagues, in case you are interested in a post doc position as beamline scientist at a XAFS beamline at DESY in Hamburg (a place with notoriously good weather!) please have a look at the following job offer: https://v22.desy.de/e67416/records155637/index_eng.html If you know of a colleague who might be interested please forward this mail to her/him. For any questions concerning the advertised position please do not hesitate to contact me via e-mail but please take care that you do not send your reply to the mail list. The job offer is open till we hired a suited candidate. Best regards, Edmund Welter

1 0

[ifeffit] Intensity difference in XANES
by Chen, Danting 07 Mar '22

07 Mar '22

Dear All, I have been studied Zn XANES and EXAFS for my environmental samples. Due to the unknow Zn speciation in my samples, called ‘A’, I do not have adequate Zn reference materials. I found some Zn reference materials from others work, called ‘B’, and extracted the data from their paper. I found quite similar features, e.g., the location of each peak and bottom. However, the intensity of these peaks or bottoms does not correspond very well. I am guessing that the features of XANES is mainly decided by the bond lengths, ligands and oxidation states of the core atom. The intensity of these features may be influenced by the multiple scattering from the neighbouring atoms beyond the first coordination. Can I conclude that the Zn speciation in my sample ‘A’ has a similar first coordination as other work ‘B’, but the coordination environment beyond the first coordination may be different. I compare their Fourier Transform ‘B’ with my samples ‘A’, and found each peak location correspond well but the intensity is different. I am guessing that their surrounding atoms are heavier than my samples. I am unsure if my explanation. Would you mind providing some suggestions regarding the factors influencing the intensity and also the references for this explanation? I will appreciate your help and many thanks. Best Wishes, Danting Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

3 2

fully funded PhD position at ESRF
by Marius Retegan 24 Feb '22

24 Feb '22

Dear IFEFFIT members, We are looking for a PhD student to develop and apply machine learning techniques to analyse X-ray spectroscopy data. The PhD is funded by the Marie Skłodowska-Curie COFUND project ENGAGE. Additional details about the offer can be found at https://esrf.gestmax.eu/1575/1/phd-student-engage-05/en_US <https://esrf.gestmax.eu/1575/1/phd-student-engage-05/en_US>. Applications should be made via the ENGAGE website (https://engage.cyi.ac.cy/?page_id=36 <https://engage.cyi.ac.cy/?page_id=36>), and the application deadline is 15 March 2022. The applicants must not have resided or carried out their main activity (work, studies, etc.) in France for more than 12 months in the three years immediately before the call deadline. Please feel free to forward this offer to any potentially interested candidates. Thank you in advance! Best regards, Marius -- Dr. Marius Retegan European Synchrotron Radiation Facility (ESRF) 71 Avenue des Martyrs 38000 Grenoble phone: +33 4 38 88 19 29 email: marius.retegan(a)esrf.fr

1 0

Larch install error on MacOS 12.2
by Mangold, Stefan (IPS) 11 Feb '22

11 Feb '22

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

3 5

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

3 4

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

1 0

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

1 0

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

1 0

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

1 0