February 2014 - Ifeffit - millenia.cars.aps.anl.gov

Re: [Ifeffit] Launching Athena on Mountain Lion (Mac OS 10.8)
by Kyler Carroll 05 Dec '14

05 Dec '14

Hello, I had posted a comment/question a few months back when I had initially installed Mountain Lion on my mac regarding iXAFS compatibility with XQuartz and the new OS not supporting X11 anymore. Since then I have received a few comments back and I found one solution to be the best. This was originally sent by Tsu-Chien Weng from SSRL (tsuchien(a)slac.stanford.edu) Please find the following solution below. Once you install XQuartz the rest will be done in the Terminal.app. This is a one time solution and I havent had any trouble thus far with the program. Hope this works as well for everyone else as it did for me. 1. Install XQuartz from <http://xquartz.macosforge.org/landing/> 2. open Terminal.app 3. cd /Applications/Utilities 4. sudo mkdir X11.app 5. cd X11.app 6. sudo ln -s ../XQuartz.app/Contents Thank you, Kyler J. Carroll, Ph.D. Assistant Project Scientist Department of NanoEngineering University of California, San Diego

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Saving and reopening project files in Artemis 0.9.18.2 on Windows 8.0 Pro x64
by Godfrey, Ian 28 Feb '14

28 Feb '14

Dear All, I'm encountering a problem whenever I save a fitting project in Artemis (I have tried both the "Save Project" and "Save Current Fit" options from the file menu) and then try to reopen it . I have only encountered the issue with quick first shell fits, but I haven't tried anything else recently. Specifically the parameters in the paths list are reset to their default value (while those in the GDS window are not) when I reopen the file and when I try and fit the data again Artemis gives a message that: "This data file does not exist" The data file has not been moved, deleted or otherwise modified on my computer. It may be relevant that I'm not importing an Athena project into Artemis, but I'm importing a chi(k) file (*.cho) exported from Viper (https://www.cells.es/Beamlines/CLAESS/software/viper.html) (export chi(k) on original grid). I also frequently get a "perl.exe has stopped working A problem caused the programme to stop working correctly. Windows will close the program and notify you if a solution is available" error from Windows when exiting Artemis, which could be related. I have attached Artemis log files from running the software to both save and open a project and I have attached an example problematic project file. To reproduce: * Start Artemis * File > Import > chi(k) data * Import a chi(k) data file * Set up a quick first shell fit * Customise some of the parameter names * Run a fit * File > Save Current Fit or File > Save Project (as) * Close Artemis * Reopen the saved project file * The parameter names in the paths list have been reset to their default (but those in GDS have not) * Run a fit * Artemis will complain that the data file is missing If anyone has any suggestions for a workaround or knows whether this is a bug in Artemis or a problem at my end I'd be grateful to hear. Thanks, Ian ---- Ian Godfrey PhD Student, UCL/JAIST Programme, Industrial Doctorate Centre in Molecular Modelling and Materials Science, Department of Chemistry, University College London. i.godfrey(a)ucl.ac.uk<mailto:i.godfrey@ucl.ac.uk> 02076 794864

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Fwd: problems with setting parameters in new Artemis (Demeter 0.9.16)
by Cristina Alonso Escobar 28 Feb '14

28 Feb '14

Dear All, I am trying to fit the first FT shell in Artemis with a mixture of two different compounds (octahedral and tetrahedral models). I would like to quantify the ratio between this two compounds in my sample so I decided to multiply So2 by a parameter called "a" in one model and by "(1-a)" in the other. I would like to know: 1.- How can I restrain "a" ? I tried to manually add a restraint, but I do not know how to make an interval restraint...( 0<a<1) 2.- If you select "restrain" and after in the math expression "build restrain from ..." What is the meaning of scale by? Why the program duplicate the restrain (i.e restrain- a and restrain- res_a - 1* penalty (a, 0, 1)? I think I am not doing well because the value of my parameter "a" is suspiciously always 0. Thank you in advance, *** *** *** *** *** *** *** *** *** Cristina Alonso-Escobar. PhD student Instituto de Tecnología Química (UPV-CSIC) Avda. de los Naranjos s/n 46022 Valencia (Spain) http://itq.upv-csic.es Tfno: +34 96 387 7800 Fax: +34 96 387 9444 ----- Terminar mensaje reenviado ----- *** *** *** *** *** *** *** *** *** Cristina Alonso-Escobar. PhD student Instituto de Tecnología Química (UPV-CSIC) Avda. de los Naranjos s/n 46022 Valencia (Spain) http://itq.upv-csic.es Tfno: +34 96 387 7800 Fax: +34 96 387 9444

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3rd and 4th parameter in Artemis path fitting
by RAFAYAHER＠alum.us.es 26 Feb '14

26 Feb '14

Hello, I have been analyzing some EXAFS data with Artemis, and I was wondering what are the 3rd and 4th parameters in the path parameters window. Best regards, Rafael.

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XAS position at India Technology Center
by Shelly Kelly 25 Feb '14

25 Feb '14

Dear XAS community: *Job Description: XAS Specialist* UOP Honeywell has strong capabilities in the area of X-ray absorption spectroscopy, tomography, XRD, XPS, and molecular modeling. The group is now seeking for an XAS modeling specialist to strengthen its team further. The position is based at Honeywell India Technology Center. *Responsibilities:* - EXAFS modeling and interpretation of spectra from catalysts and adsorbents - Contribute to the planning and implementation of in situ X-ray absorption spectroscopy experiments. - Ability to assess the quality of XAS data as collected and to identify problems. - Generation of XAS data reports using Athena/Artemis include: comparisons of XANES and EXAFS spectra, linear combination fitting of XANES spectra, and EXAFS interpretation of the spectra in terms of metal speciation. - Participate in all departmental safety activities and conduct all work with a high degree of attention to safety. - Utilize six-sigma tools as necessary to implement project work. *Basic Candidate Qualifications:* - PhD in physics, chemistry, and chemical engineering or similar is required. - Minimum of 2 year experience with synchrotron beam line operations and data analysis. (This experience can include graduate level work within an academic environment.) *Additional Candidate Qualifications:* - Experience in Industrial Catalysis Research or Materials Research setting is considered ideal. - Excellent oral and written communication skills. - Knowledge of FEFF, x-ray optics, and instrument automation is considered a strong plus. - Strong demonstration of ability to work in a team environment across various time zones - Ability to travel up to 10% on an annual basis Thank-you, Shelly Kelly Applicants please provide CV and references to Dr. Shelly Kelly at Shelly.Kelly(a)Honeywell.com

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EXAFS with multiple absorbers
by Francisco Garcia 22 Feb '14

22 Feb '14

Dear users, I would like to know if FEFF8 or FEFF9 can compute the EXAFS when multiple absorbers are present in the sample. Thank you.

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ODP: EXAFS with multiple absorbers
by Kicaj 22 Feb '14

22 Feb '14

You compute the EXAFS signal for each absorber, also for different sublattices. As result you get the superimpose of all signals. Sent from mobile -------- Oryginalna wiadomość -------- Temat:[Ifeffit] EXAFS with multiple absorbers Od:Francisco Garcia <garcia.ff.000(a)gmail.com> Do:ifeffit@millenia.cars.aps.anl.gov DW: Dear users, I would like to know if FEFF8 or FEFF9 can compute the EXAFS when multiple absorbers are present in the sample. Thank you.

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Re: [Ifeffit] [ifeffit] XAS lectures
by fred.mosselmans＠diamond.ac.uk 21 Feb '14

21 Feb '14

Hi Velea I am pleased to say that the videos of the esteemed Dr Ravel giving his lectures at Diamond in November 2011 are now available again on our new Diamond website but at a new page http://www.diamond.ac.uk/Beamlines/Spectroscopy/Techniques/XAS.html Please Bruce and anyone else who links to these videos update those links. We find the vlc media player is good for viewing these. Regards Fred Prof. J F W Mosselmans Principal Beamline Scientist I18 Diamond Light Source Diamond House Harwell Campus Didcot Oxon OX11 ODE UK T 00 44 1235 778568 M 00 44 7785510211 E fred.mosselmans(a)diamond.ac.uk F 00 44 1235 778448 Never mind the W it's the tax that counts -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

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XAS lectures
by Velea Alin 20 Feb '14

20 Feb '14

Hi Bruce, I was watching yesterday your lectures from XAS workshop (http://www.diamond.ac.uk/Home/Events/Past_events/XAS-workshop-2011.html?mgn…) hosted by Diamond. I was just finishing your tutorials on Athena and today I was planning to start on Artemis. The surprise was that the link is not working anymore ("The page may have been moved or deleted permanently"). Do you know anything about this? They've decided to take them down? Can I get somewhere else a copy of the videos? Thanks, Alin

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job opening at PETRA III / University Paderborn: XES
by Matthias Bauer 13 Feb '14

13 Feb '14

Dear mailing list users, please find attached a job offer for a postdoc at PETRA III, funded by the university of Paderborn. Main task will be the set-up of a dispersive spectrometer for X-ray emission an application of the technique to study chemical reactions in the wide field of sustainable processes and energy conversion. Please do not hesitate to contact me in case of questions, best regards, Matthias -- Prof. Dr. Matthias Bauer Universität Paderborn Naturwissenschaftliche Fakultät Department Chemie Warburger Straße 100 33098 Paderborn Tel.: 05251-605614 matthias.bauer(a)upb.de

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