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

FW: Brainteaser
by Anatoly Frenkel 04 Apr '08

04 Apr '08

-----Original Message----- From: Matthew Marcus [mailto:mamarcus@lbl.gov] Sent: Thursday, April 03, 2008 9:57 PM To: anatoly.frenkel(a)yu.edu Subject: Re: [Ifeffit] Brainteaser Sorry about jumping in too quickly. I've had this very thing happen to me so I recognize the sharp edge rise. Maybe I should have replied privately to give others a chance to weigh in, or put ***spoiler warning - possible solution **** in the subject line. My apologies to all! mam ----- Original Message ----- From: Anatoly Frenkel <mailto:frenkel@bnl.gov> To: 'Matthew Marcus' <mailto:MAMarcus@lbl.gov> ; anatoly.frenkel(a)yu.edu ; 'XAFS Analysis using <mailto:ifeffit@millenia.cars.aps.anl.gov> Ifeffit' Sent: Thursday, April 03, 2008 6:52 PM Subject: RE: [Ifeffit] Brainteaser I apologize to everyone who Matthew did not even give a chance to think but the excuse is that Matthew is really good! It was a saturation of the I_t current amplifier. Another sign of that is too sharp a rise of the edge right after the pre-edge - it is when the I_t signal drops below the saturation limit. A comment: the last time NSLS had 20h of stored beam lifetime was in the 20th century, I think, but it is besides the point. Anatoly -----Original Message----- From: Matthew Marcus [mailto:mamarcus@lbl.gov] Sent: Thursday, April 03, 2008 9:30 PM To: anatoly.frenkel(a)yu.edu; XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Brainteaser The most obvious explanation for why the post-edge scans line up and the pre-edges don't is that the transmission chamber current amp or V/F is saturated and reads a fixed value below the edge. As the ring current decays, I0 goes down while It is fixed below the edge, so ln(I0/It) decreases as observed. With this explanation, and noting that ln(I0/It) decreased by about 0.05 in an hour, I infer that the stored-beam lifetime is ~20hr. mam ----- Original Message ----- From: Anatoly Frenkel <mailto:frenkel@bnl.gov> To: anatoly.frenkel(a)yu.edu ; 'XAFS Analysis using <mailto:ifeffit@millenia.cars.aps.anl.gov> Ifeffit' Sent: Thursday, April 03, 2008 6:13 PM Subject: [Ifeffit] Brainteaser Attached is a brainteaser which I think is cute. Too late for the April fool's day but still... Some comments: three consecutive scans of the same sample were taken in this order: scan 1, 2 and 3. Duration: 30 minutes per scan. If these data look unusual to you please tell us why and what could've happened in this experiment. Those of you who send first three correct answers will be acknowledged! Anatoly _____ _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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saving a window function in Athena/Artemis
by van der Veen Renske 27 Mar '08

27 Mar '08

Hi! Could anyone tell me whether it is possible to save a specific window function together with the data in either Athena or Artemis? Another general question: how can I easily search for specific key words in the archive folders of the mailing list (without going through them individually)? Thanks & happy new year to you all! Renske Renske M. van der Veen PhD student Chergui Group EPFL Paul Scherrer Institut Swiss Light Source WSLA/210 5232 Villigen PSI Switzerland Phone: +41 56 310 5362 Fax: +41 56 310 3171 E-mail: renske.vanderveen(a)psi.ch Web: http://lsu.epfl.ch http://femto.web.psi.ch

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Colin L Beswick/East-US/ExxonMobil is out of the office.
by colin.l.beswick＠exxonmobil.com 25 Mar '08

25 Mar '08

I will be out of the office starting 03/25/2008 and will not return until 03/26/2008. My response to your message may be delayed.

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X-ray absorption measurements for Fluorescence detection.
by 沛昌蔡 24 Mar '08

24 Mar '08

Dear Authors: The Athena, Artemis fitting programs is suitable for X-ray absorption measurements for Fluorescence detection mode? Because transmission have different physical describing with Fluorescence mode. Or maybe you have more descriptions about Fluorescense detection mode fitting about X-ray absorption measurement? Thanks for your time and help! Pei ___________________________________________________________________ 付費才容量無上限？Yahoo!奇摩電子信箱2.0免費給你，信件永遠不必刪！ - 馬上體驗！

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Re: [Ifeffit] about TkAtoms
by Bruce Ravel 17 Mar '08

17 Mar '08

Yordy, I am CCing my answer to the Ifeffit mailing list, which is the most appropriate place for this sort of thing. > 1.I would like to know why the TkAtoms software is not in the installation > last versions of IFFEFIT packages or maybe I dont find or dont know how to > do it? I would like to know is there is any way to download a package with > TkAtoms included in it to install in WindowsXP? See question 5 on this page of the Ifeffit FAQ: http://cars9.uchicago.edu/iffwiki/FAQ/RunningFeff > 2. Is there any software to transform .cif files to .inp files? I think this question is answered above as well. Both Artemis and the command line version of Atoms read a CIF file and convert to a feff.inp file. In Artemis, use the normal "open file" dialog and select a CIF file. If it is a properly structured CIF file, Artemis will recognize it as such and do the right thing with it. Go ahead and post questions on the mailing list if you have any further problems. Here's the URL if you are not already a member: http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Regards, B > > Thanks very much, Yordy > > Yordy E. Licea Fonseca > Laboratório de Catálise Heterogênea > Dept. de Físico-Química > Rio de Janeiro, RJ, CEP 21.949-909 > Brasil -- 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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Rutile Rbkq remove question.
by 沛昌蔡 16 Mar '08

16 Mar '08

To Dear authors: We have a Rbkg question about Rutile, and in order to demonstrate these questions more clearly, we make it up on attach .ppt file, and thanks for your great helping before. Pei ___________________________________________________________________ 付費才容量無上限？Yahoo!奇摩電子信箱2.0免費給你，信件永遠不必刪！ - 馬上體驗！

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switching to FEFF8 in Artemis
by Matthew Marcus 11 Mar '08

11 Mar '08

I have FEFF8 and would like to get Artemis to use it for EXAFS calculations. I figured out how to use the Edit Preferences menu to point Artemis to the executable and how to get the ATOMS module to use the FEFF8_EXAFS template to generate feff.inp files which result in the generation of feffNNNN.dat files. What doesn't work is that QFS still uses the feff6 template. Without doing something nasty like overwriting the feff6 template with a copy of the feff8 template, how can I get the whole system to work with feff8? Also, I found that when simulating Pu3Ga (a simple Cu3Au structure) out to 10A, feff8 chucked up an error about too many paths, while feff6 did it happily. Is there a way to fix that? How much difference does using feff8 make in terms of proper description of MS paths for k>2, anyway? Do I really win by going through the trouble? mam

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Re: [Ifeffit] Compiling Feff 8.4 on Linux
by prange 04 Mar '08

04 Mar '08

> Hi Adam, Feff 8.4 currently does not work with gfortran, but people have successfully used g95 (http://www.g95.org/) which is also free and open source, with feff 8.1 and 8.4. Good luck, Micah Prange University of Washington Physics > Hi all, > > I have having difficulty compiling feff 8.4. I am using gcc version > 4.1.1 20070105 (Red Hat 4.1.1-52) on Scientific Linux 5.0. It > compiles but gives many warnings like: > Warning: Obsolete: arithmetic IF statement at (1) > In file FEFF810.F:4208 > > if (i-1) 85,85,83 > > The compile finished however and I tried to run it. The input file > was a BN example file that came with Feff 8.1. It runs for a little > while and stops with: > Done with module 1: potentials. > Calculating LDOS ... > At line 47994 of file feff84.f > Fortran runtime error: Bad value during integer read > > I compiled using: gfortran -O2 -o feff84 feff84.f > > Has anyone seen this sort of thing? Or compiled Feff 8.4 with > gfortran? I did the same with feff 8.1 and it compiled and ran > correctly. > > Cheers, > Adam > > -- > ---------------------------------------------------------- > Dr. M. Adam Webb > HASYLAB at DESY > Notkestrasse 85 > D-22607 Hamburg > Germany > > Phone: +49 40 8998-1994, Fax: +49 40 8998-2787 > E-mail: adam.webb(a)desy.de > -----------------------------------------------------------

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Compiling Feff 8.4 on Linux
by Adam Webb 04 Mar '08

04 Mar '08

Hi all, I have having difficulty compiling feff 8.4. I am using gcc version 4.1.1 20070105 (Red Hat 4.1.1-52) on Scientific Linux 5.0. It compiles but gives many warnings like: Warning: Obsolete: arithmetic IF statement at (1) In file FEFF810.F:4208 if (i-1) 85,85,83 The compile finished however and I tried to run it. The input file was a BN example file that came with Feff 8.1. It runs for a little while and stops with: Done with module 1: potentials. Calculating LDOS ... At line 47994 of file feff84.f Fortran runtime error: Bad value during integer read I compiled using: gfortran -O2 -o feff84 feff84.f Has anyone seen this sort of thing? Or compiled Feff 8.4 with gfortran? I did the same with feff 8.1 and it compiled and ran correctly. Cheers, Adam -- ---------------------------------------------------------- Dr. M. Adam Webb HASYLAB at DESY Notkestrasse 85 D-22607 Hamburg Germany Phone: +49 40 8998-1994, Fax: +49 40 8998-2787 E-mail: adam.webb(a)desy.de -----------------------------------------------------------

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feff82 issue with perovskites
by Francesco Giannici 03 Mar '08

03 Mar '08

Hi all, when calculating paths around Ba (K-edge) in the cubic perovskite BaZrO3, the third path (Ba-Ba) is totally screwed up in the 2.6 - 3.8 ang^-1 range, with amplitude going up to 1000. You can find the input file at http://giannici.altervista.org/feff.inp Actually, this is also the case of Gd:BaCeO3, substituting one Gd for one Ce, and calculating paths for the Gd K-edge: the Gd-Ba path shows the same issue. This applies to Feff8.2 on Debian, Fedora, and MacOSX 10.4.11. I found that playing around with FOLPs seems to help, but I´m not very confident with that, and I´d like to hear your opinion on what the cause could be. (Yeah, just throwing away all those low-k data would also be a solution). On the other hand, Zr and In K-edge in Ba(In,Zr)O3 work just fine, as do Ce, Ba, Y and In K-edges in Ba(Y/In,Ce)O3. Also Gd K-edge in Gd2O3 works fine. Cheers from Stuttgart, -- Francesco Giannici Dip. di Chimica Inorganica e Analitica Università di Palermo / ISMN-CNR giannici(a)pa.ismn.cnr.it

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