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

a Windows GUI for wavelet transformation of EXAFS
by Peng Liu 11 Apr '22

11 Apr '22

Dear XAS community, I would like to share a Windows GUI for wavelet transformation of EXAFS. It is written in Python by my student Zhihang Ye. There are also other applications developed by different groups. This one may be more user-friendly. The GUI, instructions, code, references, and other related information are in GITHUB. https://github.com/Himmelspol/wtEXAFS If you find any problems or have any suggestions, please let us know. -- Best Regards, Peng Liu School of Environmental Studies China University of Geosciences, Wuhan, Hubei Province, PR China https://scholar.google.com/citations?user=qUtyvokAAAAJ&hl=en http://grzy.cug.edu.cn/049121/zh_CN/index.htm

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Re: [Ifeffit] Ifeffit Digest, Vol 230, Issue 6
by Vitova, Tonya (INE) 08 Apr '22

08 Apr '22

Dear XAS/XES community, I would like to share with you our new opening for a postdoc/scientist with strong background in synchrotron radiation instrumentation, XAS/XES spectroscopy and ideally with experience in developing and building XES spectrometers. https://www.pse.kit.edu/karriere/joboffer.php?id=61306&new=true&language=de The description is only in German. In case you have questions, please do not hesitate to write me: Tonya.Vitova(a)kit.edu Best regards, Tonya -----Ursprüngliche Nachricht----- Von: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> Im Auftrag von ifeffit-request(a)millenia.cars.aps.anl.gov Gesendet: Donnerstag, 7. April 2022 07:53 An: ifeffit(a)millenia.cars.aps.anl.gov Betreff: Ifeffit Digest, Vol 230, Issue 6 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. PhD at LPG, IMN in Nantes and SOLEIL Synchrotron (morizet-y) ---------------------------------------------------------------------- Message: 1 Date: Thu, 7 Apr 2022 07:53:05 +0200 From: morizet-y <yann.morizet(a)univ-nantes.fr> To: ifeffit(a)millenia.cars.aps.anl.gov Cc: TRCERA Nicolas <nicolas.trcera(a)synchrotron-soleil.fr>, Michael Paris <Michael.Paris(a)cnrs-imn.fr> Subject: [Ifeffit] PhD at LPG, IMN in Nantes and SOLEIL Synchrotron Message-ID: <d04b284c-2517-9b28-5c7b-c683c3a9ff98(a)univ-nantes.fr> Content-Type: text/plain; charset="utf-8"; Format="flowed" Dear all, Please find attached a PhD position to be circulated and starting in october 2022. The PhD involves the LPG and IMN laboratories in Nantes as well as the SOLEIL Synchrotron near Paris. Best regards, Yann Morizet -- ___________________________________________ Dr Yann Morizet Ma?tre de Conf?rence Laboratoire de Plan?tologie et G?osciences Nantes (LPG) UMR-CNRS 6112 Universit? de Nantes 2 rue de la Houssini?re 44322 Nantes Cedex (FRANCE) t?l: +33 (0) 2 5112 5491 fax: +33 (0) 2 5112 5268 ___________________________________________

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PhD at LPG, IMN in Nantes and SOLEIL Synchrotron
by morizet-y 07 Apr '22

07 Apr '22

Dear all, Please find attached a PhD position to be circulated and starting in october 2022. The PhD involves the LPG and IMN laboratories in Nantes as well as the SOLEIL Synchrotron near Paris. Best regards, Yann Morizet -- ___________________________________________ Dr Yann Morizet Maître de Conférence Laboratoire de Planétologie et Géosciences Nantes (LPG) UMR-CNRS 6112 Université de Nantes 2 rue de la Houssinière 44322 Nantes Cedex (FRANCE) tél: +33 (0) 2 5112 5491 fax: +33 (0) 2 5112 5268 ___________________________________________

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Path output with feff8l
by 西村真一 04 Apr '22

04 Apr '22

Dear all, I have used Larch ver 0.9.59/0.9.58 on Linux for XAFS data processing and analysis. The scripting features are pretty helpful in our study. In the EXAFS analysis, I met a strange behavior of a function. The feff8l function does not generate the "feffNNNN.dat" files like Feff6l. This behavior is different from that in the web document (13.7.1.2). What is the best way to import the paths from the output of feff8l? Or is there any way to generate the "feffNNNN.dat" files with feff8l? I will appreciate your help. Best wishes, Shinichi ——————————————————— Shin-ichi NISHIMURA, Ph.D nishimura(a)chemsys.t.u-tokyo.ac.jp Atsuo YAMADA Group, Department of Chemical System Engineering, Graduate School of Engineering, The University of Tokyo Yamada Lab., Engineering Bldg.#3-5C08, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan

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Larch 0.9.59
by Matt Newville 04 Apr '22

04 Apr '22

Hi Folks, Larch version 0.9.59 has been released. It should now be installed by default using all installation mechanisms, and you may see a notice to update if running xas_viewer. This is mostly bug fixes, but some are important enough to warrant pushing out now. Changes are detailed at https://github.com/xraypy/xraylarch/releases/tag/0.9.59 For XAS Viewer use, the most important of these are a) "energy reference" and "energy shifting" of spectra work much better. b) the action of the "pin icon to select points on the graph" has now changed (by popular opinion) to be: click on pin icon, *and then* cliick on point of the graph. There are also new binary installers - the one for Linux might work for more people ;), and the installation might be faster for more people. We're hoping that there will be another release in a couple of months to give a more comprehensive "Project File" concept. But, as always, suggestions or comments are welcome. Cheers, --Matt

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XAFS 2022: important deadlines
by Matt Newville 01 Apr '22

01 Apr '22

Hi Folks, ... and some reminders: Abstracts for XAFS 2022 are due April 19. Please submit a presentation for your work! https://xafs2022.org Nominations for the International X-ray Absorption Society Awards are due May 1. See https://xrayabsorption.org/ixas-awards-2022/ for details. --Matt

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Question related to save fitting results in Larch
by Andy Zhang 25 Mar '22

25 Mar '22

Dear Sir/Madam, I have a question related to saving fitting results in Larch. I wonder if it is possible to save the project file with fitting results, just like the .fpj file in Artemis. In this way, I could save the partially finished work and do it later. Thanks a lot! Best, Harry

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Open postdoc position in the APS Spectroscopy Group
by Sterbinsky, George E. 24 Mar '22

24 Mar '22

Hello all, The Advanced Photon Source Spectroscopy Group currently has an opening for a Postdoctoral Research Associate in the area of x-ray absorption spectroscopy. Interested candidates can view the full position description and apply at https://argonne.wd1.myworkdayjobs.com/Argonne_Careers/job/Argonne-National-…. Best, George George E. Sterbinsky, PhD X-ray Science Division Advanced Photon Source Argonne National Laboratory sterbinsky(a)anl.gov

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Conduction band energy and deltae0
by Melike Babucci 13 Mar '22

13 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

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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

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[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

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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

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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

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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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Question_Demeter installation on Mac with Apple Silicon M1
by 王茂林 23 Jan '22

23 Jan '22

Dear IFEFFIT members, Here I want to install Demeter in my Mac with M1 pro, I followed the processes in https://bruceravel.github.io/demeter/documents/SinglePage/macinstallation.h… (First, install Xcode and Xcode command tool; Then install Macport). But when I type " sudo port install xorg-server demeter in the terminal and after agreeing to the terms, there came to a warning, shown in the attached figure. What should I do to install it on my mac? And the log file (also attached) seems like Demeter doesn't support the M1 with ARM architecture? I'm looking forward to your helpful reply! Best regards, Maolin Wang 确定

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The possibility of the defect concentration estimation by feff
by Iraida N. Demchenko 17 Jan '22

17 Jan '22

Dear All, Do I understand correctly that using feff calculations it is impossible to calculate the concentration of defects in a sample? I'll try to explain my question with an example. Let us assume that we have a (Ga,Mn)As sample, where Mn is a dopant. Comparing the experimental curve (Mn K edge) with the theoretical spectrum, we see that the experimental one is well described by a linear combination of two theoretical ones, namely, substitutional manganese in the position of gallium (Mn_Ga) and interstitial manganese (Mn_i) in proportions of 65 and 35%, respectively. Is it possible to recalculate these phases weights (I mean Mn_Ga and Mn_i) to the real concentration of the mentioned above defects in the sample? For example, for the Mn_Ga model, ONE manganese atom was considered per cluster of 900 atoms (FMS 7A). Does it make sense to recalculate the stoichiometry (using cluster size) and, subsequently, the weights of this model when compared to the experimental curve, which will eventually give the selected defect concentration at the low level (like ~0.2%). Do I understand it correctly? I will be very grateful for your help in understanding. Best, Iraida.

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