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

RE: [Ifeffit] Problems with Windows XP Installation.
by Brewer, Luke N 21 Oct '05

21 Oct '05

Bruce, thank you for the solutions. Solution 2 seems to have fixed the problem. I now look forward to learning to run the software. Thanks again, Luke. -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Bruce Ravel Sent: Friday, October 21, 2005 12:36 PM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Problems with Windows XP Installation. On Friday 21 October 2005 13:14, Brewer, Luke N wrote: > Hello All- > > I have just downloaded and installed the ifeffit.1.2.8.exe package > for Windows XP from a mirror to sourceforge. The installation > appeared to run just fine. I read the note on website about using the > runner.exe instead of the individual executable files. > > When I click on the runner.exe, a window asks me what application I > would like to run (Athena, Artemis, etc.). The window disappears, and > nothing happens for about a minute after which an error window appears > asking me to check the runner.exe.log. The last line of each log > entry reads "timeoutsocket.Timeout: Attempted connect to > ('164.54.160.111', 80) timed out." > > I get the same error each time I try to run the software, regardless > of which application I select. > > Any advice? I would be happy to forward the runner.exe.log to anyone > who can/is willing to help. I think I know the problem -- Matt may have more wisodm. The first version of the runner did not play well without a reliable internet connection. It would seem you have been bitten by this problem. Possible solution #1: If, in fact, you were on a computer with out an internet connection (either by design or because it was temporarily down), make sure the computer is connected and try again. Possible solution #2: Grab this file: http://cars9.uchicago.edu/ifeffit/updates/iff_001.zip and unpack it by hand in C:\Program File\Ifeffit\ (or wherever you installed the whole ifeffit package). That file is the first updater package. It updates the runner as well as Athena, Artemis, and a bunch of documents and example. For more info on how the runner works and how updates happen, see the wiki: http://cars9.uchicago.edu/iffwiki/IfeffitOnWindows/RunnerProgram HTH, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel 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

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new Tip of the Week
by Bruce Ravel 21 Oct '05

21 Oct '05

Hi! I just posted a new Tip of the Week at http://cars9.uchicago.edu/iffwiki/HoraeTipOfTheWeek This week's bit of magic is Artemis: Quickly plotting paths from the Feff interpretation page Enjoy, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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Problems with Windows XP Installation.
by Brewer, Luke N 21 Oct '05

21 Oct '05

Hello All- I have just downloaded and installed the ifeffit.1.2.8.exe package for Windows XP from a mirror to sourceforge. The installation appeared to run just fine. I read the note on website about using the runner.exe instead of the individual executable files. When I click on the runner.exe, a window asks me what application I would like to run (Athena, Artemis, etc.). The window disappears, and nothing happens for about a minute after which an error window appears asking me to check the runner.exe.log. The last line of each log entry reads "timeoutsocket.Timeout: Attempted connect to ('164.54.160.111', 80) timed out." I get the same error each time I try to run the software, regardless of which application I select. Any advice? I would be happy to forward the runner.exe.log to anyone who can/is willing to help. Thanks. Luke. Luke N. Brewer, Ph.D. Sandia National Laboratory Materials Characterization Dept.

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L2 vs. L3 edge comparisons
by McCready, Alistair 20 Oct '05

20 Oct '05

OK, a theoretical question whose answer may be straight-forward (and I will probably ridiculed for such a simple question)!! If you analyse, for example, the Pb L3 edge of 2 minerals and you then analyse the Pb L2 edge of the same 2 minerals, will the difference between the edges of 2 minerals be the same, irrespective of the edge you use? Cheers Alistair ------------------------------------------ Dr. Alistair J. McCready Mining & Minerals Saskatchewan Research Council 125-15 Innovation Blvd. Saskatoon, SK, S7N 2X8 Canada Tel: 306 933-7103 Fax: 306 933-7446 email: mccready(a)src.sk.ca "SRC provides Smart Science Solutions" This e-mail and any files transmitted with it are intended only for the named recipients and may contain legally privileged and/or confidential information. If you are not the intended recipient please do not disseminate, distribute or copy this e-mail without the consent of the sender.

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horae Debian package
by Carlo Segre 19 Oct '05

19 Oct '05

Hello All: Because of the new dependency on libmath-round-perl. The Debian package of horae 056 will have to be installed manually. It can be found at the deb http://fermi.phys.iit.edu/debian/woody binary/ deb http://fermi.phys.iit.edu/debian/sarge binary/ deb http://fermi.phys.iit.edu/debian/sid binary/ depending on the distribution you are using. Cheers, Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 Carlo.Segre(a)iit.edu http://www.iit.edu/~segre

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new windows updater
by Bruce Ravel 14 Oct '05

14 Oct '05

Hi again, The windows updater containing an update to the runner as well as all the new stuff from today's Athena&Artemis source code release is now available. The runner should find it the next time you start one of the programs. Let us know if you have any troubles with the update or with the new runner. Bruce & Matt -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/

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tarball 056 released & new tip of the week
by Bruce Ravel 14 Oct '05

14 Oct '05

Hi folks! The new Tip of the Week is about automated replotting in Athena. http://cars9.uchicago.edu/iffwiki/HoraeTipOfTheWeek I have also released version 056 of the source code tarball, which is available at my web site and at SourceForge. A description of what's new in Athena and Artemis is at http://cars9.uchicago.edu/iffwiki/HoraeVersion056 The major new features are both in Athena: session defaults and improvements to linear combination fitting. Please read the release notes for a complete description of these new features. An updater for windows users should be available within a few days. Unix and Mac OSX users should download and install the new source tarball. Enjoy, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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Small clusters in Feff
by Kelly, Shelly D. 07 Oct '05

07 Oct '05

Hi EXAFS friends, I was reading a paper this morning where the authors used a small hydrated cluster in Feff8.2. The cluster has a metal center surrounded by one shell of oxygen atoms. All feff paths in the calculation were used in the model fits. No mention was made in the manuscript of the muffin tin radii used in the Feff8.2 calculation based on this small cluster, hence I assume that these authors were unaware of the potential pit falls in doing so. Using feff7, I have run a comparison of the calculated signal from a bounded and unbounded shell of atoms at the same distance. I found that the unbounded shell of atoms has a muffin tin radii that is really big because it is not bounded by any other atoms giving rise to an error in the calculated signal from these atoms. Has anyone run this experiment with Feff8.2? I have always used the metal-oxide crystal structure in my modeling of hydrated metal ions and have found reasonable agreement with chemical speciation calculations. I believe that the non-expert users of Feff, find it difficult to remember not to use the exact model within Feff because of this "feature". Is there any discussion of adding a hydration sphere option into Feff? I look forward to your comments. Shelly Shelly Kelly Bldg 203 RM E113 Skelly(a)anl.gov Argonne National Laboratory 630-252-7376 9700 S Cass Ave www.mesg.anl.gov Argonne, IL 60440

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new tip of the week
by Bruce Ravel 07 Oct '05

07 Oct '05

Hi, The Tip Of The Week took last week off to go visit my mom ;-) This week's is about "Selecting paths to plot automatically after a fit" in Artemis. http://cars9.uchicago.edu/iffwiki/HoraeTipOfTheWeek Enjoy! B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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delR versus thermal expansion A and first cumulant C1*
by Leandro Langie Araujo 06 Oct '05

06 Oct '05

Dear all, I’m writing because I’ve been trying to analyze some thermal dependent EXAFS data for the first shell of a c-Ge sample and ended up in a conceptual confusion. If any of you could give me some help on this I’d be very grateful. Whenever we fit an EXAFS spectrum with Artemis/IFEFFIT, we get a /delR/ value. As far as my (very) limited comprehension goes, /delR/ is the difference between the theoretical (FEFF8) bond length, /R0/, and the result of the best fit to my data, /R/, which gives the experimental bond length. So, this should be the /first cumulant/ of my distance distribution, right? The net linear thermal expansion /A/ (as defined by Anatoly Frenkel and John Rehr in [PRB48, 585, 1993]) from an one-dimensional model seems to have been considered as equal to the temperature variation of the /delR/ values by several people, including Matt Newville (on his thesis). Following this approach, it is possible to relate the EXAFS cumulants (/delR/, /ss/, /C3/ and /C4/) of the distance distribution with the constants of an one-dimensional anharmonic effective potential, following a correlated Einstein model. I was going through this path... … when I came across some papers (P. Fornasini and G. Dalba in [PRL82, 4240, 1999; PRB70, 174301, 2004] and E. A. Stern in [J.Phys.IV 7, C2-137,1997]) where an issue is raised; it is said that the thermal evolution of the first cumulant /C1/* of the real distance distribution in a crystal (which was said to be equivalent to /delR/) is NOT equal to /A/, because in a crystal there are vibrations perpendicular to the bond direction which are not considered in the one-dimensional model. It is argued that the temperature dependence of these vibrations perpendicular to the bond direction give raise to a positive shift of the minimum of the effective pair potential, while the net thermal expansion /A/ accounts only for changes due to the asymmetry of the potential. So, the main questions hammering my head are: - does /delR/ include any contribution from vibrations perpendicular to the bond direction? Can really /delR/ and /C1/* be the same quantity? - is the thermal evolution of /delR/ equal to the net thermal expansion /A/? Or should some correction for perpendicular vibrations be added to relate both quantities? Sorry if I made it too long, but it was something hard to express in a few words… Any help will be greatly appreciated. Cheers, Leandro

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