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

Athena crashes on windows10
by Lisa Bovenkamp-Langlois 28 Mar '18

28 Mar '18

Hello. Me and other people running windows 10 have problems with Athena (demeter version 0.9.26). when switching to the LCF window the program crashes. I tested that indeed sometimes this happens when the list of data sets is long. However, it recently happened with only 3 data sets in the list. In one case Athena crashes at this same spot repeatedly. In other cases if works after restarting Athena or the PC. Is there a fix in sight or do I have to go back to windows7? Thanks, Lisa Lisa Bovenkamp-Langlois, PhD CAMD/LSU 6980 Jefferson Hwy Baton Rouge, LA 70806 Email: lbovenkamp(a)lsu.edu website: http://www.camd.lsu.edu/

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Athena (Demeter 0.9.26) does not import all datapoints from ascci file
by Kathy Dardenne 28 Mar '18

28 Mar '18

Hello, I got a new trouble by importing datafile in Athena (Demeter 0.9.26). Athena from Demeter version 0.9.26 does not import all points from the datafile but some of them yielding a very poor resolution especially for the edge region. The given file has 275 points and only 143points are imported (see derivative after import with Athena(26) and with pymca were all points are imported). Importing data using Athena from an older version of Demeter and saving the file solved my import problem temporary. But there I notice that a priori only 202 instead 275 were imported but it was not obvious from the plot appearance that some points are missing . I joined some screenshots as well as Athena log file after importing the data (error message about a file not found but the name in stash is not the one Athena is looking for..?). I joined both Athena file (Demeter v26 and Demeter v19 after import of the same asci file) as well as the asci file. I got the problem of "partial import" with all my datafiles. Did somebody experienced this trouble too? Thanks a lot Kathy Dardenne Operating system : Windows 7 entreprise - Service pack 1 Programme : Demeter 0.9.26 last release Karlsruhe Institute of Technology (KIT) Institute for nuclear waste disposal (INE) Dr. Kathy DARDENNE Hermann-von-Helmholtz-Platz 1, Building 712 76344 Eggenstein-Leopoldshafen, Germany Tel. : +49 721 608-26669 Fax : +49 721 608-23927 E-mail : <mailto:kathy.dardenne@kit.edu> dardenne(a)kit.edu Internet : <http://www.kit.edu/> www.ine.kit.edu KIT - The Research University in the Helmholtz Association.

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Larch 0.9.37 now available
by Matt Newville 27 Mar '18

27 Mar '18

Hi Folks, I'm happy to announce the release of Larch 0.9.37. It's been a while since I announced updates to Larch, and there has been steady progress on a number of areas over the past year. While much of the effort has been centered on X-ray fluorescence imaging and diffraction mapping work done at X-ray microprobes especially at GSECARS, there has also been been some work on XAFS and XANES. Larch now includes both Feff6l and Feff8l (that is, Feff85 for EXAFS-only calculations), with routines for running these from within Larch scripts or from Python. I want to draw your attention in particular to the program with the rather boring name "XAS Viewer" (formerly XYFit) that is included with Larch and may be of interest to several Ifeffit users. XAS Viewer is currently focussed on doing pre-edge peak fitting, but we do intend to add more XANES and EXAFS visualization and analysis tools. Feedback and suggestions of any kind would be helpful and greatly appreciated. Currently, XAS Viewer can read data from plain ASCII files or from recent "new-style" Athena Project files. Like Athena, it can merge groups and plot one or more XAFS spectra in various stages of the XAFS normalization process. XAS Viewer can also save data to Athena Project file, or save multiple data sets to CSV files. While XAS Viewer does basic XANES processing (normalization, etc) and visualization similar to Athena, its main emphasis is on fitting of pre-edge peaks. A dedicated panel helps the user first fit a baseline curve, then adds peaks (Gaussian, Lorentzian, Voigts, etc) and fits the entire model to the pre-edge region. Bounds and constraints can be placed on any of the parameters for the peaks, and full fit reports including uncertainties are generated. Fit models can be saved to a file and re-loaded. These saved models can be used from Python code. We will soon be generating fitting scripts for batch processing, but this is still work in progress. Some screenshots, and a bit more information are at https://xraypy.github.io/xraylarch/guis/xas_viewer.html Again, feedback or suggestions on this or any other aspects of Larch are most welcome. Larch can be installed with installers for Windows, Mac OSX, Linux. At the moment, these installers all assume 64-bit operating systems. If anyone needs to use Larch with 32-bit Windows please let me know, and I will try to build an installer for that platform. Larch can also be installed as a "conda package" for Anaconda Python, as with conda install -c GSECARS xraylarch Currently both Python 2.7 or 3.6 are supported. Finally, Larch can also be used as the "backend" for Athena/Artemis, and I strongly encourage all Athena/Artemis users to install Larch so that it can be used in place of the old and unsupported ifeffit library. --Matt Newville

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synthesis of EXAFS via larch
by Katy Smith 20 Mar '18

20 Mar '18

Dear Colleagues, I am aiming to use Larch to synthesise EXAFS spectra for metal oxides and I wonder if that would be the right way. I can synthesise the paths in Demeter/Artemis but I have no idea how to sum them in order to obtain a single EXAFS spectrum. Hence, the interest in Larch hoping that it can do what I am looking for. Best regards, Kate

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Error in Atoms output
by Kaustubh Priolkar 20 Mar '18

20 Mar '18

Hello! We are trying to fit low temperature V K edge EXAFS data in V2O3. As per the cif files available (attached herewith – V2O3_10K data.cif) the structure is described by I2/a space group. When this file is read by ATOMS it gives an erroneous output ( attached herewith - feff.inp). In particular the values of V-O and V-V bond distances are not correct and do not match with bond distances reported in literature (Phys. Rev. B 2 (1970) 3771). Could anyone tell me where am I making a mistake. I am aware that I2/a is a non standard space group but I am not sure if I need to take any precaution while reading the cif file in ATOMS. Thanks and regards, Kaustubh Sent from Mail for Windows 10

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Report a bug
by Zhengrui Xu 19 Mar '18

19 Mar '18

To whom it may concern, I found a bug when I am dealing with my data. I am using Windows system, and the software version is 0.9.26. I can plot my data in E, however, not in k, R and q. This problem happen to all of my data. My other three group members also have this problem. My raw data is attached for your review. We really appreciate your help. Best, Zhengrui Xu First-year PhD student Department of Chemistry Virginia Tech

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2018 APS/IIT XAFS Summer School - schedule set
by Carlo Segre 19 Mar '18

19 Mar '18

Hello All: The APS/IIT XAFS Summer School will be held form July 8-12 on the Illinois Tech campus in Chicago. Please see attached flyer for details. Carlo -- Carlo U. Segre -- Duchossois Leadership Professor of Physics Interim Chair, Department of Chemistry Director, Center for Synchrotron Radiation Research and Instrumentation Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://phys.iit.edu/~segre segre(a)debian.org

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Athena crushes
by Vasily Potapkin 16 Mar '18

16 Mar '18

Dear All, I am using latest version of Demeter package on Mac. I was working on unsaved project when Athena crushed for no apparent reason. Now when I restart Athena it suggest to me to recover project from autosave and couple of seconds later becomes unresponsive. Restarting the computer didn’t helped. Artemis works without issues. Does someone know the solution? warm wishes, Vasily

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FeSe2 Se K-edge XANES request
by Robert Gordon 14 Mar '18

14 Mar '18

Hi Folks, Does anyone have a near-edge spectrum of FeSe2, Se K-edge, they could share? (Ideally with Se elemental reference measured simultaneous.) Thanks, -R.

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Data Import Error
by Nathan Nakamura 12 Mar '18

12 Mar '18

Hello Everyone, I'm fairly new to XAS/Athena, and recently collected XAS data at the F3 beamline at CHESS. I have had trouble importing our data files into Athena for processing, and I did not see a plugin for this beamline. Has anyone experienced a similar problem and may be able to point me in the right direction? I've attached an example of one of our data files, as well as an image of the error I've been receiving. Thank you, -Nathan Nakamura

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