March 2011 - Ifeffit - millenia.cars.aps.anl.gov

Re: [Ifeffit] Scripting - Python
by Andrew Korinda 21 Jul '11

21 Jul '11

Thanks for the help. Sorry it took so long to report back but I can only do must of my work on this on weekends. The corrected code worked great and I'm moving forward again. No message was given when the code wasn't working. Andy Korinda On Nov 1, 2010 1:55 PM, "Matt Newville" <newville(a)cars.uchicago.edu> wrote: Hi Andrew, On Mon, Nov 1, 2010 at 12:01 PM, Andrew Korinda <a-korinda(a)northwestern.edu> wrote: > I'm looking t... This is almost certainly due to space in the filename, and is really more of a problem with the fortran than python (or perl for that matter). That is, with a space in the file name, you should explicitly use read_data(file=...., group=...) This should work better:: import Ifeffit iff = Ifeffit.Ifeffit() ret = iff.ifeffit("read_data(file=C:\Program Files\Ifeffit\examples\Ifeffit\data\cu.xmu, group=c)") If it doesn't, let use know. > >From this experience I have some questions: > > ~First does anyone have some debugging tips for ... There should have been a printed message that might have altered you that the file hadn't been read in correctly: *** read_data: no file name given! was that message not given? > ~Secondly, Does anyone have any example Python scripts for Ifeffit > that they would like to shar... I sort of deliberately have left the base Ifeffit python module bare-bones. It would certainly be possible to add more functionality to that, or distribute add-on packages. It sort of depends what people would find desirable. I have many example scripts using Ifeffit + Python, mostly scripts, not documented, reliable code. Of course, there is also sixpack. I had some older GUIs as well. Would it be helpful to add some small examples on a wiki page? > ~Finally, would I be better off coding in Perl and using Demeter? That's a difficult question. The relative merits of Perl v Python are sort of a topic all on their own. For what it's worth, I believe (far) more people have used Python than Perl, but several very notable Ifeffit programs are written in Perl ;). --Matt PS: The next version of Ifeffit will be in python. Progress is slow, and when it will start to look like an EXAFS analysis program is a fair question. It probably shouldn't sway your decision much. _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.g...

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Final Deadline for NASCCSC Abstracts
by Carlo Segre 31 Mar '11

31 Mar '11

Hello: The final abstract deadline for the 2011 North American Core Shell Spectroscopy Conference has been extended to Sunday, April 3, 2011. The Second Annual North american Core Shell Spectroscopy Conference will be held jointly with the Denver X-ray Conference in Colorado Springs August 1-5, 2011. The conference is centrally located, making it easily accessible from the entire continent and it is excellent opportunity to have young scientists present to the Core Shell Spectroscopy community. We hope that you can attend and make this event an ongoing success. More information can be found at http://www.dxcicdd.com/cssc/ Hope to see you there! Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Graduate Admissions, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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Again some questions related to IFEFFIT_ ARTEMIS computer package program
by Nicolae Aldea 29 Mar '11

29 Mar '11

Dear Professor "Matt Newville The first I would like to thank for your mails sent me on Tue Mar 22, 2011 and On Sun, Mar 27, 2011. Now, I have had success for entering to ifeffit(a)millenia.cars.aps.anl.gov My new questions are: 1) Should I introduce in GDS degen parameter for fitting beside amp, enot, delr and ss? What happened when I want to obtain coordination number (CN) associated to some coordination shell. I thank that there is a difference some time between CN and degen. In some cases they are the same. Many journals as you know report CN. For a coordination shell I think that we have some times more paths, is it rue or false? Does dgen associate only for a path ? 2) I could to view the feffXXXX.dat in according with your indication in own folder of computer package program c:\Document andSettings\USERNAME\Application Data\horae\stash, but can I save directly them? I did not find a direct bottom for saving them, is it true or I did not see it? 3) The exafs signal is a real function from math. point of view. So, FT[chi(k)]= real_RDF_even(r)+i*RDF_odd(r). Then IFT[real_RDF_even(r)+i*RDF_odd(r)] = chi_real(k)+ i*zero, where i=sqrt(-1), is it true ? In affirmative case why you have in ARTEMIS plot region the both components ? Is not the imaginary part zero ? from math p. v. the module of chi(r) is a symmetrical signal. Even, we take into account only a region [rmin:rmax] for RDF(r) we obtain for IFT of RDF(r) only a real signal. Thanking you I advance I remain, Nick Aldea

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PhD position at KIT, INE in Germany
by tony vitova 25 Mar '11

25 Mar '11

Dear all, We are looking for a PhD candidate, who will work in a professional and friendly atmosphere in a young research group at the Karlsruhe Institute of Technology, Institute for Nuclear Waste Disposal with outstanding tradition in actinide research. The interested person should have background in physics, chemistry or related natural sciences, strong interest in instrumentation, method development and spectroscopy. Please see the attachment for additional information. many greetings from Karlsruhe Tonya

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NACSSC - Still 2 weeks for abstract submission
by Carlo Segre 22 Mar '11

22 Mar '11

Hello All: The Abstract Deadline has been extended for an additional 2 weeks until April 1, 2011, for oral presentations at the North American Core Shell Spectroscopy Conference to be held in conjunction with the 2011 Denver X-Ray Conference from August 1-5, 2011. http://www.dxcicdd.com/03/DXC_abstract.asp This conference is centrally located and an excellent opportunity for students and postdoctoral researchers to participate. This year, we are specifically interested in having presentations relating to 5f electron systems and catalysis. This conference is a great opportunity to meet with other practitioners of core-shell spectroscopy as well as a broader x-ray diffraction and fluorescence community. Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Graduate Admissions, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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Please give us help
by 松浦真 21 Mar '11

21 Mar '11

Dear IFFEFIT members I'm a member of this mailing list and I engage in XAFS research in Tohoku University, in Japan. As you know incredible earthquake and subsequent Tsunami, the scale of which has never happened for hundreds years, has attacked Japan on March 11. More than 20 thousands of peoples are killed by this disaster and even now many victims are dieing being unable to extend a helping hand. Furthermore Tsunmai attacked Fukusima's nuclear reactors and residents within 30 km are evacuated due to radiational contamination. Through disparate effort thousands of fuel rods are successfully cooling down well, but straggling will still continue now. Japan faces triple crisis; earthquake, Tsunami and nuclear disaster, which have been never happened in our history after the second World War. Tohoku University in Sendai has suffered incredible damage by this earthquake. Though actual damage is not clear yet, I think it takes more than decade until complete reconstruction. Synchrotron radiation facility of KEK Tsukuba also seems to suffer serious damage. XAFS researchers in Japan now face to a unprecedented difficulty. I guess the damage of this disaster in Japan amounts total about 5 x 10^6 million US$. I believe Japanese can concur this disaster in future. But we need help to save numerous victims due to earthquake,Tsunami and nuclear disasters and need to help for reconstruction. I wish the colleges of XAFS in the world to notice this serious situation in Japan and I wish to appeal to other people to help Japanese. Thank you for your collaboration. Makoto Matsuura IMR, Tohoku University

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Looking for reviewers for XAFS textbook chapters
by Scott Calvin 09 Mar '11

09 Mar '11

Hi all, I am looking for people interested in reviewing portions of the XAFS textbook I am working on. I am particularly hoping that some people less experienced in XAFS will volunteer, so that I can get feedback on how well it teaches and how well it covers the topics you'd like to know more about. Experts are also welcome! The first chapter I've got ready is the chapter on sample preparation. If you are interested in reviewing this chapter and can get feedback back to me within two weeks, please email me at SCalvin(a)slc.edu . --Scott Calvin Sarah Lawrence College

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Re: [Ifeffit] Looking for reviewers for XAFS textbook chapters
by Scott Calvin 08 Mar '11

08 Mar '11

Darn it! I did not mean to send the packet to the whole list. If anyone is interested in reviewing, please send a request to SCalvin(a)slc.edu . I apologize for spamming you all with a multi-MB file. --Scott On Mar 8, 2011, at 12:24 PM, Scott Calvin wrote: > Great! > > I'm attaching the review packet. The page numbering is a bit > chaotic, because it's actually several documents stitched together: > > The copyright notice. My publisher is allowing me to distribute > review copies, but only on the condition that reviewers not > redistribute them. > A detailed table of contents. This is more detailed than the final > version will be, but gives context to reviewers as to what will be > covered elsewhere. > An excerpt from the preface explaining the origin of the cartoon > characters. (Yes, there are cartoon characters...) > An introduction to the cartoon characters. > Chapter 3, on sample preparation. > References > > In the chapter, I've placed numbers along the margin to aid in > making comments. For example, you might want to comment on page 18, > lines 6-7. The numbers won't appear in the final version. > > If you have any questions about the context of the chapter, the > intended audience, or whatever, feel free to ask! > > --Scott Calvin > Sarah Lawrence College > <XAFSforEveryone_Chapter3_v2.pdf> > > On Mar 8, 2011, at 11:27 AM, Prof. Dr. Peter Leinweber wrote: > >> hello, i am interested in reviewing this. i am not experienced but i >> want to learn more. >> i look forward to hearing from you, peter leinweber >> >> Am 08.03.2011 04:13, schrieb Scott Calvin: >>> Hi all, >>> >>> I am looking for people interested in reviewing portions of the XAFS >>> textbook I am working on. I am particularly hoping that some people >>> less experienced in XAFS will volunteer, so that I can get >>> feedback on >>> how well it teaches and how well it covers the topics you'd like to >>> know more about. Experts are also welcome! >>> >>> The first chapter I've got ready is the chapter on sample >>> preparation. >>> If you are interested in reviewing this chapter and can get feedback >>> back to me within two weeks, please email me at SCalvin(a)slc.edu . >>> >>> --Scott Calvin >>> Sarah Lawrence College >>> _______________________________________________ >>> Ifeffit mailing list >>> Ifeffit(a)millenia.cars.aps.anl.gov >>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >>> >> >> >> -- >> Prof. Dr. Peter Leinweber >> Soil Science >> Institute for Land Use >> University of Rostock >> D-18051 Rostock/Germany >> Tel.: +49 381 498 3120 >> Fax: +49 381 498 3122 >> >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit(a)millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

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FEFF6L input keyword question
by YOON Zin Seok 03 Mar '11

03 Mar '11

Dear FEFF users, Hi, I am a beginner of FEFF6L. Usually depending on the manual provided by web site, I am managing to calculate spectrum, and there are too many difficulties...I would like to be advised from you, senior members. I have three questions. (1) I would like to control the temperature. In the manual, I see DEBYE 190 315 (Calculate Debye-Waller factors for Cu at 190 K??). Can I change the temperature simply by modifying the number "190"? Can I find a reference paper for this? (2) Where can I find Debye-Waller factors in the output files? (3) How can I change the ionic state? I would like to compare the output file, chi dat., between SF6 and SF6+ molecules. I hope I could have answers for my questions... Best wishes, Zin

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International Workshop on Improving Data Quality and Quantity , for XAFS Experiments (Q2XAFS2011), Tsukuba, Apr. 12-13, 2011
by Yohei Uemura 02 Mar '11

02 Mar '11

Dear ifeffit mailing list users, This is Yohei Uemura at Photon Factory, KEK, Japan. "Q2XAFS" workshop is going to be held on 12-13 April 2011 in Photon Factory, Tsukuba, Japan. This workshop aims to have worldwide discussions about measurements and data collection of XAFS to improve data quality and quantity. There will be also presentations about XAFS experiments on bio-systems and recent beamline developments. Please read the message from the organisers below. **************************************************************** Dear Colleagues It is our pleasure to inform you that "International Workshop on Improving Data Quality and Quantity for XAFS Experiments (Q2XAFS2011)" will be held during April 12-13, 2011 in Tsukuba, Japan. As you have been of great significance in the related topics of XAFS, we would be honored to ask your attendance and participation in our efforts aimed at quality and quantity improvements. We will welcome your early registration (reduced fee) at the Q2XAFS2011 web (http://pfwww.kek.jp/Q2XAFS2011/index.html) by February 28. The workshop is jointly organized by the IUCr XAFS Commission and the IXAS, inviting outstanding researchers representing synchrotron radiation facilities all over the world. Q2XAFS2011 focuses on Q2 (quality and quantity) control of EXAFS data collection, analyzing and exchange. Our goal is to assess the current status, to find fundamental problems and to propose a solution through standards and/or recommendation. The workshop will provide opportunities to fully discuss and exchange opinions on important categories of Q2 control. As the topics of the workshop are strongly dependent on beamlines and experimental stations, participation of experienced scientists based at facilities is essential. In particular, we will have a dedicated session for standard data format that would dramatically improve efficiency and security of data collection and exchange. Your participation in the workshop will be greatly appreciated. We look forward to seeing you in Tsukuba. Sincerely, yours Soich Wakatsuki, Chair of Q2XAFS2011, Director of Photon Factory Isabella Ascone, IUCr XAFS Commission, Chair Hiroyuki Oyanagi, IXAS, Chair **************************************************************** -- =========================================== 上村洋平所属: 高エネルギー加速器研究機構　物質構造科学研究所放射光科学研究施設（Photon Factory) 住所: 茨城県つくば市大穂1-1 Yohe'i Uemura (Ph.D) Affiliation : Photon Factory, Institute of Materials Science, KEK Adress : 1-1 Oho, Tsukuba-Shi, Ibaraki, Japan 305-0801 TEL&FAX: 029-879-6105 PHS: 029-864-5200 + 4956 Email : yuemura(a)post.kek.jp ===========================================

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