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Re: [Ifeffit] Ratio of peak amplitudes in R-space
by Rana, Jatinkumar Kantilal 05 Sep '12

05 Sep '12

Dear Christopher, Dear Scott, Thank you so much for your valuable feedback. I will now attempt to quantify the observed change in amplitude ratios by fitting data with theoretical standards. With best regards, Jatin -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Mittwoch, 5. September 2012 15:26 To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 115, Issue 2 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. Ratio of peak amplitudes in R-space (Rana, Jatinkumar Kantilal) 2. Re: Ratio of peak amplitudes in R-space (Christopher Patridge) 3. Re: Ratio of peak amplitudes in R-space (Scott Calvin) 4. How to write feff.inp file for CO adsorbed Cu? (Zhaomo Tian) 5. Re: How to write feff.inp file for CO adsorbed Cu? (Jason Gaudet) ---------------------------------------------------------------------- Message: 1 Date: Wed, 5 Sep 2012 12:01:01 +0000 From: "Rana, Jatinkumar Kantilal" <jatinkumar.rana(a)helmholtz-berlin.de> To: "ifeffit(a)millenia.cars.aps.anl.gov" <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] Ratio of peak amplitudes in R-space Message-ID: <F11168F9CA572049ADA84F3072DE5DB135C7180D@didag2> Content-Type: text/plain; charset="us-ascii" Dear Ifeffit community, I was wondering If I can make a qualitative comparison about the amplitude ratio of first two shells for various states of same sample ? For example, I have a sample which is measured at various states, say A, B, C, D and E during any physical or chemical process. I get systematic change in the ratio of first two peaks at each state. This could be interpreted either as change in disorder or as change in number of atoms associated with first two shells as a result of any physical or chemical change material has undergone. As we know that amplitude of peak decreases with increase in distance from central absorber. Can I compare the amplitude ratio of first two peaks for various states of same sample ?? Many thanks in advance !!! With best regards, Jatin ________________________________ Helmholtz-Zentrum Berlin f?r Materialien und Energie GmbH Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren e.V. Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv. Vorsitzende Dr. Beatrix Vierkorn-Rudolph Gesch?ftsf?hrung: Prof. Dr. Anke Rita Kaysser-Pyzalla, Thomas Frederking Sitz Berlin, AG Charlottenburg, 89 HRB 5583 Postadresse: Hahn-Meitner-Platz 1 D-14109 Berlin http://www.helmholtz-berlin.de

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Ratio of peak amplitudes in R-space
by Rana, Jatinkumar Kantilal 05 Sep '12

05 Sep '12

Dear Ifeffit community, I was wondering If I can make a qualitative comparison about the amplitude ratio of first two shells for various states of same sample ? For example, I have a sample which is measured at various states, say A, B, C, D and E during any physical or chemical process. I get systematic change in the ratio of first two peaks at each state. This could be interpreted either as change in disorder or as change in number of atoms associated with first two shells as a result of any physical or chemical change material has undergone. As we know that amplitude of peak decreases with increase in distance from central absorber. Can I compare the amplitude ratio of first two peaks for various states of same sample ?? Many thanks in advance !!! With best regards, Jatin ________________________________ Helmholtz-Zentrum Berlin f?r Materialien und Energie GmbH Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren e.V. Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv. Vorsitzende Dr. Beatrix Vierkorn-Rudolph Gesch?ftsf?hrung: Prof. Dr. Anke Rita Kaysser-Pyzalla, Thomas Frederking Sitz Berlin, AG Charlottenburg, 89 HRB 5583 Postadresse: Hahn-Meitner-Platz 1 D-14109 Berlin http://www.helmholtz-berlin.de

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How to write feff.inp file for CO adsorbed Cu?
by Zhaomo Tian 05 Sep '12

05 Sep '12

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Launching Problem (D)Athena and Co.
by Alfred Hummer 30 Aug '12

30 Aug '12

Ok, I found the problem. There was a version of MinGW installed on the computer. I just placed the MinGW PATH variables after the strawberry ones, and it worked. So it was a special conflict between software packages on my PC. best, Alfred

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Troubles opening saved Artemis (Demeter package) project files.
by Raimundo Lora Serrano 29 Aug '12

29 Aug '12

Hi all, I'm new in the list and I didn't find any problem like this one in the Mail Archive. I have installed Demeter on Windows 7 (Ultimate version, SP1). Upon creating and saving a (new) Artemis project file I tried to open it both by double-clicking or by first launching Artemis and importing it from the "Open project data" option but the Artemis windows stick around a few seconds, and then disappear, along with the black DOS window. No notice of a crash appears; the program just fails to launch. This not only happens with this file but other files cannot be opened also after being saved. Any(s) suggestion(s)? Many thanks in advance. Raimundo

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Washington (Atoms)
by washington gomes 25 Aug '12

25 Aug '12

Dear Colleague, Iwould like you to help me with attached file átomos.inp I am sending to you. Typed parameters atomic position of La0.7Sr0.3CoO3 atoms on the web.Atomsin the program for generating lists of atomic coordinates from crystallographic data and appearedthe following message after running atoms. These sites: "La1" "Sr1" generate one or more common positions and their occupancies sum to more than 1. Yours sincerely: Washington C. M. Gomes

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PCA in D-Athena
by BradleyW Miller 22 Aug '12

22 Aug '12

Hello, I'm new to PCA analyses with my XANES data and started with the D-Athena. Are the TT Coefficients similar to a SPOIL value (SPOIL values are calculated as the quotient of real error in the target divided by the error in the data matrix)? I've seen that one researcher relied on SPOIL values <1 for populating his LCF models. The TT values of some of my standards I know to be unreasonable (e.g. reduced standard used for TT of an oxidized sample) gave me negative values. Should I only accept values >0. Thanks for your time. Respectfully, Bradley W. Miller, Ph.D. Post Doctoral Fellow Oak Ridge Institute for Science and Education U. S. Environmental Protection Agency National Risk Management Research Laboratory Land Remediation and Pollution Control Division 5995 Center Hill Avenue, Cincinnati, OH 45224-1702 Office: (513) 487-2889 Miller.BradleyW(a)epa.gov Fax: (513) 569-7879 www.epa.gov www.tinyurl.com/bwmiller The great tragedy of Science—the slaying of beautiful hypothesis by an ugly fact.— Thomas H. Huxley Views or Opinions expressed in this email is solely representative of the sender and does not represents those of the EPA or any other agency.

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Launching Problem (D)Athena and Co.
by Alfred Hummer 22 Aug '12

22 Aug '12

Hello, I have some problems launching Demter programs on WIN7. The log file says: Can't load 'C:/strawberry/perl/site/lib/auto/Wx/Wx.dll' for module Wx: load_file:Die angegebene Prozedur wurde nicht gefunden 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 21. BEGIN failed--compilation aborted at C:\strawberry\perl\site\bin\dathena.bat line 21. First of all Demeter was not able to start at all (no demeter.ini file). The reason was another Perl installation. I had ActivePerl installed on my computer. I removed the PATH variables and uninstalled it from the PC. After that I reinstalled Demeter. Now the demeter.ini is created but the above error occured. Anyone a clue? best wishes Alfred

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XANES-2012 short course at Brookhaven
by Anatoly I Frenkel 20 Aug '12

20 Aug '12

Dear IFEFFIT subscribers: Please find below the information about the short course on X-ray absorption spectroscopy that will be organized at Brookhaven National Laboratory on Nov. 8-10, 2012 Either follow the link in the bottom of the NSLS web page: http://www.nsls.bnl.gov or go directly to the course web site: http://workshops.ps.bnl.gov/default.aspx?w=XANES2012 The short course in X-ray absorption near edge structure (XANES) spectroscopy will be offered on November 8-10 at the NSLS. To qualify for admission, participants should have prior background in XAS theory and/or experiment and data analysis. The course will consist of lectures, in-class demonstrations and hands-on data analysis sessions. The lectures cover the XANES fundamentals, surveys recent developments in theory and data analysis, the commonly used computer codes (FEFF and others), data modeling techniques, and specific applications of XANES to research problems. The course enrollment is limited to 30 participants. Application deadline: September 30, 2012. Best regards, Anatoly Frenkel Yeshiva University

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Re: [Ifeffit] Ifeffit Digest, Vol 114, Issue 15
by Marc Porosoff 15 Aug '12

15 Aug '12

message deleted at request of sender

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