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

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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Demeter not open in Windows and can't import raw data in Mac
by Mengling Stuckman 12 Feb '14

12 Feb '14

Hi, all, I'm a new user of Demeter and unfortunately I have problems with installing and using Demeter for both operating systems. In Windows 7 enterprise, all of my Demeter programs (updated to version 0.9.18.2) can't open. In the %APPDATA%\Roaming\demeter\dathena.log, the following message showed up if I tried to open Athena: "Can't load 'C:/strawberry/perl/site/lib/auto/Wx/Wx.dll' for module Wx: load_file:The network path was not found at C:/strawberry/perl/lib/DynaLoader.pm line 200. at C:/strawberry/perl/site/lib/Wx/Perl/SplashFast.pm line 60 Compilation failed in require at C:\strawberry\perl\site\bin\dathena.bat line 23. BEGIN failed--compilation aborted at C:\strawberry\perl\site\bin\dathena.bat line 23." If I tried to open Artemis, the same error message showed up. I did go through the mailing list to search for similar topics, but I can't find any .mru file or .cwd file in folder %APPDATA%\Roaming\demeter\ to delete. Is there anything else I can do to solve this problem? In my mac OS X 10.7.5, I did successfully install Demeter onto my system and was able to open any files in the .prj file in Athena. However, when I tried to import the raw XANES data files, like sample.0001 or sample.0002, Athena would close. At the same time on Terminal, the follow message showed up: "At line 436 of file iff_show.f Fortran runtime error: End of record" The mac version is very new, I don't know if any user has similar issue to not? Thank you very much! Any reply would be highly appreciated! Mengling -- Mengling Stuckman ORISE Research Fellow National Energy Technology Laboratory U.S. Department of Energy Pittsburgh, PA STUCKMAN.MENGLING(a)CONTR.NETL.DOE.GOV Office: 412-386-7387

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Problem opening demeter in Windows 7
by Arjen van Veelen 12 Feb '14

12 Feb '14

Dear Bruce, In October last year (October 22) I reported a problem in Demeter. I couldn't open Artemis or Athena. The only thing happening was two screens popping up quickly before disappearing. You replied that you had never seen this problem before. Since then I have used Demeter in Ubuntu. Now, first I have to be honest. I haven't read all the threads posted about windows problems with Demeter lately, so I do apologize if you have this solution already posted somewhere. I have been looking into this problem today on my computer again as I found it very frustrating switching between two OS. So, I checked my local environment settings and for some reason there was a whole list of crappy paths accumulated under PATHS. Don't ask me why, I have no idea how this happened. I deleted, after uninstalling Demeter first, everything related to strawberry in PATHS. I also deleted strawberry in C:\strawberry. Then I reinstalled Demeter and everything seems to work fine. Maybe this will be helpful for some people experiencing a similar problem. Best wishes, Arjen ir. A. (Arjen) van Veelen | PhD student | University of Manchester | School of Earth, Atmospheric and Environmental Sciences | Oxford Road | Manchester | M13 9PL | United Kingdom | M +44 77 2037 3237 | arjen.vanveelen(a)postgrad.manchester.ac.uk<mailto:arjen.vanveelen@postgrad.manchester.ac.uk> | www.manchester.ac.uk<http://www.manchester.ac.uk>

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