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

Fwd: ifeffit installation in Linux (Fedora 14)
by Bruce Ravel 07 Apr '11

07 Apr '11

Guoqiang, First off, I am responding to you on the Ifeffit mailing list, which is the appropraite venue for questions about Ifeffit and related software. please use the mailing list for all future correspondance. I am not completely clear on what you are asking about, but I suspect that your problem is that Ifeffit isn't plotting anything. That is, I suspect that you have managed to compile pgplot and you have managed to compile Ifeffit, but you do not have pgplot and ifeffit talking to one another. The reason for this is that you said $ ./configure --without-pgplot This builds Ifeffit without pgplot support. What I think you want to do is to use the "--with-pgplot=dir" argument for "configure". That, you should do something like $ ./configure --with-pgplot=/usr/local/share/pgplot where you would, of course, specify, the actual installation location of pgplot on your computer. You will then need to remake and reinstall ifeffit. If that doesn't solve the problem, try asking again on the mailing list, where other knowledgeable people can offer their advice as well. Regards, B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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Re: [Ifeffit] Third cumulant in DWF
by Joshua Kas 05 Apr '11

05 Apr '11

Hi all, I agree that adding debye waller factors in feff might be confusing, however, it can be useful if you are using a model for the DW factors that is not included in ifeffit, i.e., the spring constant, equation of motion, or dynamical matrix based methods. If these (or any of the other models in feff) are used, it will not change the path parameters used by ifeffit. The DWFs are only used in constructing chi(k), but the DWFs are printed out for each path so that they can be used in ifeffit/artemis if needed. Cheers, Josh > On Monday, April 04, 2011 06:51:23 pm Matthew Marcus wrote: > > Another question is whether, if you add a sigma2 to feff.inp, what > > does FEFF do? > > Ick! As good of a question as that might be, I have to recommend > against that practice in the strongest possible terms. Adding > sigma^2 <> 0 (or S0^2 <> 1, for that matter) to a Feff calculation > intended for use with Ifeffit/Artemis is highly likely to be highly > confusing. > > B > > -- > > Bruce Ravel ------------------------------------ bravel(a)bnl.gov > > National Institute of Standards and Technology > Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 > Building 535A > Upton NY, 11973 > > My homepage: http://xafs.org/BruceRavel > EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/ > > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 98, Issue 4 > ************************************** >

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Third cumulant in DWF
by Ping, Yuan 05 Apr '11

05 Apr '11

Dear IFEFFIT experts: Is it possible to add a k^3 term in the phase for fitting to take into account anharmonic effect? The fitted coefficient will be proportional to the 3rd cumulant of Debye-Waller factor. I work with high-temperature high-pressure systems where anharmonic effect is not negligible. Thanks. Yuan Ping

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2011 XAFS Summer school
by sumitk＠barc.gov.in 05 Apr '11

05 Apr '11

Dear Members, I am interested to attend the 2011 APS/IIT XAFS Summer school. I have written to Dr. Bunker for details but however, i am not able to reach him. I have already written (e-mail) to him on bunker(a)iit.edu site but i did not get reply. If dr. Bunker is on the mail list, i expect to reach him through this or if some member has the correct e-mail id of him, it will be of help to me to reach him. Thanking Sumit Kumar Scientific Officer Radiochemistry Division Bhabha Atomic Research Centre Mumbai, India-400 085. Phone: +91-22-2559 0640 (O).

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Final Deadline for NASCCSC Oral Presentations
by Carlo Segre 03 Apr '11

03 Apr '11

Hello: The final abstract deadline for oral presentations to the 2011 North American Core Shell Spectroscopy Conference is today, Sunday, April 3, 2011. Poster abstracts will continue to be accepted after tonight. 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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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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