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

RE: Ifeffit Digest, Vol 46, Issue 5
by Khalid, Syed 06 Dec '06

06 Dec '06

You can download Pt foil, L3 edge data from the following web data base: The energy range is -200 eV below to 1250 eV above the edge. Save it as txt file. Follow the instructions to save the data file as given on the main page. http://www.nsls.bnl.gov/beamlines/x18b/data.htm A quick fitting of first path gives Amp = SO2 = 0.77 Syed Khalid -----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: Wednesday, December 06, 2006 8:12 AM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 46, Issue 5 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. Re: CN and bond distances in Artemis (Juan Antonio Maci? Agull?) 2. RE: CN and bond distances in Artemis (Anatoly Frenkel) 3. Re: CN and bond distances in Artemis (Matthew Marcus) 4. Re: CN and bond distances in Artemis (Scott Calvin) 5. RE: CN and bond distances in Artemis (Anatoly Frenkel) 6. Re: CN and bond distances in Artemis (Bruce Ravel) 7. Re: Re: question on Athena data import (Gerrit Schmithals) ---------------------------------------------------------------------- Message: 1 Date: Tue, 05 Dec 2006 19:31:53 +0100 From: Juan Antonio Maci? Agull? <Juan.Macia(a)ua.es> Subject: Re: [Ifeffit] CN and bond distances in Artemis To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <4575BB18.4FA6855E(a)ua.es> Content-Type: text/plain; charset="us-ascii" Hi all, I did fits with self absorption corrected data (Fluo and Booth algorithms) and the value for S02 is 1.20 (0.30). It seems that I am not very lucky, if I take an average value (1.20 and 0.50), it should be ok (0.85) jeje, I am joking. Then...what can I do now? Thank you very much, Best regards, JA P.S. If I do not answer until Monday do not hate me, I will be on holidays.

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Re: [Ifeffit] Problem opening old artemis files
by Carlo Segre 01 Dec '06

01 Dec '06

Hi Igor: There are clearly issues with this file. I tried to use the "unzip -t" command to look inside it and the output is as follows: segre@id1:~$ unzip -t CdPer.apj Archive: CdPer.apj testing: HORAE OK testing: README OK tmp/: mismatching "local" filename (descriptions/), continuing with "central" filename version testing: tmp/ OK file #4: bad zipfile offset (local header sig): 2040 ... ... ... file #182: bad zipfile offset (local header sig): 257961 testing: data0.feff3/ OK testing: data0.feff3/feff0001.dat OK testing: data0.feff3/paths.dat OK testing: data0.feff3/feff.inp OK testing: data0.feff3/misc.dat OK testing: data0.feff3/files.dat OK testing: log_files/ OK testing: data0.feff6/ OK testing: data0.feff6/feff0001.dat OK testing: data0.feff6/paths.dat OK testing: data0.feff6/feff.inp OK testing: data0.feff6/misc.dat OK testing: data0.feff6/files.dat OK testing: descriptions/ OK testing: descriptions/artemis.bak OK testing: descriptions/journal.artemis OK testing: descriptions/artemis OK So there are errors in a number of the zipped up files inside the archive. I think we can rule out changes in format because some of the files are being found correctly, Bruce? Carlo On Fri, 1 Dec 2006, Igor Vasconcelos wrote: > Oi Carlo, > > This email was hiding somewhere and I just saw it. Here goes a project I am > having problems with. it is a simple Cd perchlorate solution. > > Thanks, > > Igor > > > > -- 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 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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OS X Mactel
by Carlo Segre 01 Dec '06

01 Dec '06

Hello All: Jeff Terry's tar archive with installable binaries of Ifeffit and horae for OS X Mactel has been put on the MRCAT web site http://mrcat.iit.edu/iXAFS.tar.gz Instructions for installation are in the tarball. An installer is being developed but please test this version. 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 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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Problem opening old artemis files
by Igor Vasconcelos 30 Nov '06

30 Nov '06

Dear all, As I described in the previous email: >I installed the most recent "sarge" package in my Kubuntu box with no >problems. However, I haven't succeeded opening my Artemis files I created >about 5 months ago under Fedora 3. >I don't really know whether this comes >from a version incompatibility or it is a linux distribution related >problem. I am attaching a file with info trapped by Artemis. I'd appreciate if someone, most likely Bruce :-), could help me figure this out. Thanks, Igor _________________________________________________________________ Share your latest news with your friends with the Windows Live Spaces friends module. http://clk.atdmt.com/MSN/go/msnnkwsp0070000001msn/direct/01/?href=http://sp…

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Re: question on Athena data import
by Bruce Ravel 30 Nov '06

30 Nov '06

On Thursday 30 November 2006 10:09, Jay Brandes wrote: > Dear Dr Ravel- I have been using your program Athena for XANES and > EXAFS analysis and have liked it alot. I am having a very > frustrating problem, however. I have some older data that is in text > format and cannot get Athena to import it. I have tried taking the > data examples and replacing the data with my own and I only get the > error message "...has fewer than 10 data points. I have tried copying > the format exactly as far as I can see it in my text editing > programs, but no go. Tab delineated, space delineated, etc., don't > work either. This is very simple 2 column data. The documentation > doesn't seem to indicate that there should be any problems. I use Mac > OS X 10.4. Any advice would be greatly appreciated! Hi Jay, I am taking the liberty of CCing my answer to the mailing list. I am happy to answer this sort of question, but I prefer that it be asked on the mailing list so that others may benefit by the exchange. I have written some guidelines on how to report problems with the software: http://cars9.uchicago.edu/~ravel/software/bugs.html The reason I am pointing this out is that I am better able to help users who familiarize themselves with the suggestions on that page. Without an example of the troublesome data file, I cannot replicate the problem on my computer and therefore cannot offer reliable advice. All that said, the Ifeffit FAQ might be helpful to you. In particular, questions 3 and 4 on this page: http://cars9.uchicago.edu/iffwiki/FAQ/HoraeQuestions are probably directly relevant to your problem. B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced 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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new horae Debian packages
by Carlo Segre 30 Nov '06

30 Nov '06

Hello All: The horae-063 Debian packages have been built. For the "sarge" release, you can find it at my repository deb http://fermi.phys.iit.edu/debian/sarge binary/ For the "sid" (unstable) release, it has been uploaded to the Debian mirrors and should be available within 24 hours or so. For the "etch" (testing) release, I hope that it will make it into the contrib section before release at the end of December. It takes about 10 days. If you just can't wait, let me know. Finally, I know that the "etch" and "sid" Debian packages will not install in Ubuntu (along with ifeffit too). Is there any interest in getting these included in Ubuntu? If so, please let me know and I will see about it. I have not tried as of yet since I don't know any Ubuntu developers yet. 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 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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OS X Mactel
by Magnus Bergknut 29 Nov '06

29 Nov '06

Hi ³If anyone would like to test the OS X Mactel version, please drop me an email and I will send you a link to it.² I would greatly appreciate a link in order to try the Mactel build. Best Regards /Magnus ---------------------------------------------------- Magnus Bergknut, PhD SLU Institutionen för Skogsekologi Petrus Laestadius väg 901 83 Umeå Swedish University of Agricultural Sciences, SLU Department of Forest Ecology Petrus Laestadius vag S-901 83 Umeå SWEDEN Phone: +46 90 786 8230 ---------------------------------------------------- ########################################### This message has been scanned by F-Secure Anti-Virus for Microsoft Exchange. For more information, connect to http://www.f-secure.com/

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ifeffit on Intel Mac?
by Magnus Bergknut 29 Nov '06

29 Nov '06

Hello Sorry to intrude like this, but is there any information regarding ifeffit on Intel Mac? Best Regards /Magnus ---------------------------------------------------- Magnus Bergknut, PhD SLU Institutionen för Skogsekologi Petrus Laestadius väg 901 83 Umeå Swedish University of Agricultural Sciences, SLU Department of Forest Ecology Petrus Laestadius vag S-901 83 Umeå SWEDEN Phone: +46 90 786 8230 ---------------------------------------------------- ########################################### This message has been scanned by F-Secure Anti-Virus for Microsoft Exchange. For more information, connect to http://www.f-secure.com/

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SIXpack now in Debian
by Carlo Segre 29 Nov '06

29 Nov '06

Hello All: The latest version of SIXpack is now in Debian "sid" (unstable). I still am keeping "sarge" and "etch" versions on my archive but I hope that sixpack will make it into "etch" before the release. As of today, I have also built version for ubuntu "dapper" and "edgy". The archives are at: Debian: deb http://fermi.phys.iit.edu/debian/sarge binary/ deb http://fermi.phys.iit.edu/debian/etch binary/ Ubuntu: deb http://fermi.phys.iit.edu/debian/dapper binary/ deb http://fermi.phys.iit.edu/debian/edgy binary/ 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 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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Re: [Ifeffit] OS X: (was: new release (061) of my codes)
by Matt Newville 29 Nov '06

29 Nov '06

Bruce, everyone Mac-interested: I believe many of the problems that have been seen come from the idea that one can install the binary, and then expect upgrading from source to work. I believe this will always be fragile: Mac OS X does not come with an installed compiler for C or Fortran (they are available). For these machines, the standard 'perl Makefile.PL' will fail. Whether this is the cause of the recent problems is a separate question. The way I see it, there are two ways to go here: A) assume that Mac is "just-another-version-of-Unix" so that installations and upgrading from source should work. B) assume that Mac is as special as Windows, and that ALL installations and upgrades need an actual installer or a simple, foolproof upgrade mechanism that involves no users typing at a terminal. An "upgrade" could simply consist of a zip file of new files, but we'd need a program (like exists for Windows) that did this upgrading semi-automatically. If the perl upgrades were "pure perl" and did not include a compilation, it could probably be made to work more reliably. But I don't quite see that as the right solution, because it still expects upgrades to happen with a different model than the original installation. Personally, I'm not thrilled about having to support option A. Option B means that someone will have to do the work of making and testing binary installers and upgrades. It will probably mean having to stick close to Mac OS X upgrade cycle. But I think we need a consensus on this. Any opinions? --Matt

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Re: horae 062 on Mac OS X
by Michel Jaouen 28 Nov '06

28 Nov '06

Dear all, I have just installed on my Mac (ppc 2x1.8 GHz) OS X 10.4.8 the last version made by Paul Fons (thanks Paul for your so nice job), ie horae 062. As it has been posted, I have to be the owner of the applications to suppress the Apple Script stuff previously reported by Stephano. All run smoothly excepted for TkAtoms that never starts! I have tried to launch it by hands in the terminal (X11) but it fails too. I see it tries to start the Applet, but nothing happens (and no error message!). A little bit annoying because I use TkAtoms quite often for feff8 runs. The only point I see in the Console is the following: XFree86 Version 4.4.0 / X Window System (protocol Version 11, revision 0, vendor release 6600) [DRI] screen 0 installation complete Screen 0 added: 1280x1024 @ (0,0) Could not init font path element /usr/X11R6/lib/X11/fonts/CID/, removing from list! Quitting XDarwin... But I'm note sure it is related to the problem. Any hints for a solution is welcomed. Michel -- __________________________________________ Michel Jaouen Universite de Poitiers - UFR Sciences - SP2MI LMP UMR 6630-CNRS Boulevard Pierre et Marie Curie - Teleport 2 BP 30179 86962 Futuroscope - Chasseneuil Cedex France Tel : (33) 5 49 49 67 37 Fax : (33) 5 49 49 66 92 e-mail : Michel.Jaouen(a)univ-poitiers.fr __________________________________________

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new release of the horae source code
by Bruce Ravel 27 Nov '06

27 Nov '06

Hi folks, I just made a new release of the source code for Athena, Artemis, and Hephaestus. This includes small changes to Artemis and Hephaestus and several new features and bug fixes for Athena. For details, please see http://cars9.uchicago.edu/iffwiki/HoraeVersion063 Athena includes several nice usability improvements, including a new way of specifying k-weightings for chi(k) plots and Fourier transforms that works very similarly to the plotting k-weight in Artemis. An updater for the windows users should be available before too long. We will make an announcement when it is available. I wanted to get the source tarball out the door for the benefit of Jeff and the other elves working on the MacTel package. When they smooth out the rough patches in the MacTel distribution, I'd like them to be using the latest codes. Enjoy! B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced 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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Coordination number
by Juan Antonio Maciá Agulló 23 Nov '06

23 Nov '06

Hi all, I have a simple question but I am afraid it is polemic. Why people always calculate coordination numbers and bond distances and how? I have an e-mail where Bruce described perfectly how to calculate the coordiantion number for the first shell. But,...if I have bimetallic catalysts or/and a mixture of structures with several close paths (similar Reff), then coordination number is an average number? I am not very sure how to calculate them in Artemis with SO2 and standards. Thank you very much Best regards, JA

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Re: [Ifeffit] Artemis
by Juan Antonio Macia Agullo 10 Nov '06

10 Nov '06

OK, good answer Scott. My fits have lower values of R-factor but when I depict them in k-space they do not fit quite well to the experimental data due to the short range of R space chosen, of course if I increase range of R then I hope fits in k space will look better. When I talked about distant paths I mean paths contributing to other shells. I will consider MS but with simple constraints. Thank you very much Best regards, JA

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Re: [Ifeffit] Artemis
by Juan Antonio Macia Agullo 10 Nov '06

10 Nov '06

Thanks a lot Scott, I will do it. Sorry, but I do not understand what you mean with the sentence "in a physically reasonable way: delr might need to be scaled by reff". Could I use the same delR for all single scattering paths (even distant paths)? In principle, I am not going to consider MS paths. I hope fits increasing R-range will improve very much fits in k-space because now they are not very good. Best regards, JA ---- Mensaje Original ---- > Hi Juan, > > The same S02 should be OK; that's generally thought to be chemically > transferable. > > Unless I'm misunderstanding something about your system, there is no > physical basis to justify the same delr. Think about it: why would > both phases show the same difference in bond length between the model > and the actual structure? > > Using the same sigma2 is also problematic; it seems unlikely that the > disorder and vibrational spectrum is the same in the two cases. > > deltaE0, to first approximation, may be the same. In both phases the > valence of the absorbing atom is the same (i.e. 0), so assuming the > same E0 is not unreasonable. > > To my mind, therefore, you need at least 6 parameters (plus whatever > else you're using; e.g. the fraction of each phase present). > > So I'll use this opportunity to beat one of my favorite drums: why > not try a multishell fit? It sounds to me like you have phases that > are likely to be fairly crystalline. If your data is decent, you may > be able to extend your fit out to several coordination shells without > adding many new free parameters. (You have to do this in a physically > reasonable way: delr might need to be scaled by reff, etc.) This > might be a net gain in degrees of freedom, and also might reduce > uncertainties in some of the fitted variables by reducing correlations. > > --Scott Calvin > Sarah Lawrence College > > At 03:25 AM 11/9/2006, you wrote: > > > >Hi people!! > > > >I was fitting with Artemis bimetallic catalysts with two different > >structures: > >platinum structure plus an intermetallic compound structure. As I only use a > >small range of R space (1st shell) for fitting, I have a small number of > >independents points and I used an appropriate number of variables. The > >question is: I used the same values of SO2, delR, sigma^2 and > >deltaE0 for both > >structures, is that ok? or maybe I have to increase until 8 the number of > >variables? > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

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Artemis
by Juan Antonio Macia Agullo 09 Nov '06

09 Nov '06

Hi people!! I was fitting with Artemis bimetallic catalysts with two different structures: platinum structure plus an intermetallic compound structure. As I only use a small range of R space (1st shell) for fitting, I have a small number of independents points and I used an appropriate number of variables. The question is: I used the same values of SO2, delR, sigma^2 and deltaE0 for both structures, is that ok? or maybe I have to increase until 8 the number of variables? Thank you very much Best regards, JA

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Re: [Ifeffit] Node in chi(k) envelope for a single shell
by Silvio Levy 06 Nov '06

06 Nov '06

Thanks to all who replied and for the references proved by Bruce Ravel and Wayne Lukens. What a beautiful explanation. Best wishes, Silvio

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Node in chi(k) envelope for a single shell
by levy＠msri.org 06 Nov '06

06 Nov '06

Dear List, I have noticed in several fits that Artemis -- i.e., feff -- reports for a SINGLE shell (with absorber = scatterer = Hg, edge = L3) an almost-node in the envelope of chi(k) around 6 inverse angstroms. See the image at http://pjm.math.berkeley.edu/users/levy/files/HgNode.gif and the FEFF output after my signature. I've done my best to account for this behavior, but I simply don't have a physical intuition for why the F(k) factor should dip to zero or almost zero. Note that this is not a beat caused by two similar frequencies being added; the Fourier transform does of course show two peaks -- which is how my curiosity was aroused -- but the example figure comes from a SINGLE path, with 12 identical scatterers all at the same distance from the absorber. Looking forward to your two cents... Silvio Metacinnabar from CSDWeb, HgS Niculescu et al. 1970 Feff 6L.02 potph 4.12 Abs Z=80 Rmt= 1.327 Rnm= 1.667 LIII shell Pot 1 Z=16 Rmt= 1.218 Rnm= 1.515 Pot 2 Z=80 Rmt= 1.310 Rnm= 1.624 Gam_ch=5.000E+00 H-L exch Mu=-2.727E+00 kf=1.809E+00 Vint=-1.519E+01 Rs_int= 2.005 Path 2 icalc 2 Feff 6L.02 genfmt 1.4\4 ------------------------------------------------------------------------------\- 2 12.000 4.1366 2.9707 -2.72701 nleg, deg, reff, rnrmav(bohr), edge x y z pot at# 0.0000 0.0000 0.0000 0 80 Hg absorbing atom 0.0000 -2.9250 -2.9250 2 80 Hg k real[2*phc] mag[feff] phase[feff] red factor lambda real[p]@# 0.000 5.8876E+00 0.0000E+00 -5.3100E+00 0.1085E+01 5.5410E+00 1.8179E+00 0.200 5.8828E+00 6.5887E-02 -6.9020E+00 0.1085E+01 5.5726E+00 1.8284E+00 0.400 5.8685E+00 1.3063E-01 -8.3679E+00 0.1084E+01 5.6628E+00 1.8594E+00 0.600 5.8452E+00 1.9388E-01 -9.7059E+00 0.1082E+01 5.7987E+00 1.9101E+00 0.800 5.8135E+00 2.5592E-01 -1.0913E+01 0.1079E+01 5.9607E+00 1.9793E+00 1.000 5.7742E+00 3.1673E-01 -1.1989E+01 0.1077E+01 6.1257E+00 2.0656E+00 1.200 5.7279E+00 3.7510E-01 -1.2932E+01 0.1075E+01 6.2715E+00 2.1679E+00 1.400 5.6750E+00 4.2855E-01 -1.3742E+01 0.1074E+01 6.3832E+00 2.2854E+00 1.600 5.6157E+00 4.7354E-01 -1.4416E+01 0.1075E+01 6.4589E+00 2.4174E+00 1.800 5.5491E+00 5.0618E-01 -1.4949E+01 0.1076E+01 6.5142E+00 2.5639E+00 2.000 5.4733E+00 5.2301E-01 -1.5329E+01 0.1077E+01 6.5837E+00 2.7250E+00 2.200 5.3844E+00 5.2240E-01 -1.5543E+01 0.1078E+01 6.7192E+00 2.9013E+00 2.400 5.2972E+00 5.4699E-01 -1.5605E+01 0.1190E+01 4.9983E+00 3.0942E+00 2.600 5.3179E+00 5.7289E-01 -1.5987E+01 0.1239E+01 4.3905E+00 3.2252E+00 2.800 5.3348E+00 5.8762E-01 -1.6217E+01 0.1258E+01 4.1537E+00 3.3638E+00 3.000 5.3246E+00 5.9586E-01 -1.6383E+01 0.1257E+01 4.0743E+00 3.5096E+00 3.200 5.3065E+00 6.1650E-01 -1.6474E+01 0.1250E+01 4.0802E+00 3.6618E+00 3.400 5.2733E+00 6.3374E-01 -1.6567E+01 0.1239E+01 4.1398E+00 3.8197E+00 3.600 5.2309E+00 6.4470E-01 -1.6663E+01 0.1226E+01 4.2364E+00 3.9827E+00 3.800 5.1752E+00 6.3603E-01 -1.6766E+01 0.1212E+01 4.3604E+00 4.1501E+00 4.000 5.1090E+00 6.0562E-01 -1.6883E+01 0.1198E+01 4.5058E+00 4.3214E+00 4.200 5.0331E+00 5.5941E-01 -1.6984E+01 0.1183E+01 4.6683E+00 4.4959E+00 4.400 4.9489E+00 4.9872E-01 -1.7115E+01 0.1168E+01 4.8452E+00 4.6734E+00 4.600 4.8588E+00 4.2625E-01 -1.7230E+01 0.1154E+01 5.0343E+00 4.8533E+00 4.800 4.7653E+00 3.5048E-01 -1.7327E+01 0.1139E+01 5.2341E+00 5.0355E+00 5.000 4.6691E+00 2.7395E-01 -1.7453E+01 0.1125E+01 5.4434E+00 5.2195E+00 5.200 4.5722E+00 1.9793E-01 -1.7590E+01 0.1110E+01 5.6610E+00 5.4051E+00 5.400 4.4760E+00 1.3243E-01 -1.7866E+01 0.1096E+01 5.8864E+00 5.5922E+00 5.600 4.3817E+00 8.0754E-02 -1.8387E+01 0.1083E+01 6.1187E+00 5.7805E+00 5.800 4.2890E+00 7.7722E-02 -1.9408E+01 0.1070E+01 6.3576E+00 5.9699E+00 6.000 4.1996E+00 1.2225E-01 -1.9952E+01 0.1058E+01 6.6024E+00 6.1603E+00 6.500 3.9822E+00 2.6906E-01 -2.0350E+01 0.1031E+01 7.2385E+00 6.6398E+00 7.000 3.7681E+00 3.8170E-01 -2.0473E+01 0.1010E+01 7.9052E+00 7.1233E+00 7.500 3.5495E+00 4.3899E-01 -2.0529E+01 0.9919E+00 8.5988E+00 7.6098E+00 8.000 3.3245E+00 4.4840E-01 -2.0549E+01 0.9763E+00 9.3169E+00 8.0987E+00 8.500 3.1062E+00 4.3705E-01 -2.0526E+01 0.9613E+00 1.0057E+01 8.5893E+00 9.000 2.8953E+00 4.1495E-01 -2.0476E+01 0.9480E+00 1.0818E+01 9.0814E+00 9.500 2.6939E+00 3.9247E-01 -2.0391E+01 0.9367E+00 1.1598E+01 9.5746E+00 10.000 2.4999E+00 3.7170E-01 -2.0271E+01 0.9291E+00 1.2396E+01 1.0069E+01 11.000 2.1169E+00 3.6890E-01 -1.9990E+01 0.9196E+00 1.4041E+01 1.1059E+01 12.000 1.7611E+00 4.1306E-01 -1.9816E+01 0.9119E+00 1.5747E+01 1.2052E+01 13.000 1.4328E+00 4.6749E-01 -1.9744E+01 0.9072E+00 1.7507E+01 1.3046E+01 14.000 1.1169E+00 5.1022E-01 -1.9760E+01 0.9054E+00 1.9317E+01 1.4041E+01 15.000 8.2534E-01 5.3666E-01 -1.9821E+01 0.9032E+00 2.1172E+01 1.5037E+01 16.000 5.5314E-01 5.4489E-01 -1.9903E+01 0.9025E+00 2.3070E+01 1.6034E+01 17.000 2.9163E-01 5.3763E-01 -2.0012E+01 0.9015E+00 2.5007E+01 1.7031E+01 18.000 4.7223E-02 5.2008E-01 -2.0124E+01 0.8986E+00 2.6981E+01 1.8029E+01 19.000 -1.8906E-01 4.9327E-01 -2.0255E+01 0.8968E+00 2.8989E+01 1.9027E+01 20.000 -4.1335E-01 4.6035E-01 -2.0384E+01 0.8947E+00 3.1029E+01 2.0025E+01

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CuCl (final thought)
by Denis Testemale 02 Nov '06

02 Nov '06

Hello again. This is my final statement (I hope) concerning CuCl! Marco, it seems to me that your data (as well as the data from the 4th reference you mention, Takaoka et al., Chemosphere, 2005) is contaminated by Cu(II). CuCl being highly sensitive to air (and to light as well), Cu(I) is quickly oxydised. The large peak between 8990 and 9000eV in the spectrum corresponds to the white line of Cu(II). And since this white line is larger than Cu(I)'s one, you obtain this too small pre-edge. Hope that can help. Thanks again. Cheers. denis 2006/10/31, ifeffit-request(a)millenia.cars.aps.anl.gov < ifeffit-request(a)millenia.cars.aps.anl.gov>: > > 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. CuCl: thanks! (Denis Testemale) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 31 Oct 2006 09:52:29 +1030 > From: "Denis Testemale" <denis.testemale(a)gmail.com> > Subject: [Ifeffit] CuCl: thanks! > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <4ba19e1a0610301522k7d3a1fcbyb1459cf21fc10851(a)mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Many thanks for the exhaustive and quick answers. There is still this > doubt > about the XANES shape, but at least I have some more references to deal > with > it. > Cheers. > denis > > > > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of Ifeffit digest..." > > > > > > Today's Topics: > > > > 1. CuCl(solid) spectra? (Denis Testemale) > > 2. Re: CuCl(solid) spectra? (Marco A. Alsina) > > > > > > ---------------------------------------------------------------------- > > > > Message: 1 > > Date: Mon, 30 Oct 2006 11:39:40 +1030 > > From: "Denis Testemale" <denis.testemale(a)gmail.com> > > Subject: [Ifeffit] CuCl(solid) spectra? > > To: ifeffit(a)millenia.cars.aps.anl.gov > > Message-ID: > > <4ba19e1a0610291709m1ae4315bx3c16d146a84fd06b(a)mail.gmail.com> > > Content-Type: text/plain; charset="iso-8859-1" > > > > G'day! > > > > I'm looking for a spectrum of CuCl (solid), or a reference where I can > see > > one. I'm more interested in the XANES than the EXAFS region. I've found > > Rumpf et al., Journal of Solid State Chemistry, 163, 158 (2002), but > what > > puzzles me is that the spectra in the Farrel Lytle database are somewhat > > different with a stronger whiteline. Only the spectrum at 77K (from FL > > database) does not have this white line, but its poor definition does > not > > make me feel confident. > > Thanks in advance. > > Denis > > > > -- > > Denis Testemale > > School of Earth and Environmental Sciences, Adelaide University > > and > > South Australian Museum > > North Terrace > > 5000 Adelaide > > ph: +61 8 8207 7659 > >

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CuCl: thanks!
by Denis Testemale 30 Oct '06

30 Oct '06

Many thanks for the exhaustive and quick answers. There is still this doubt about the XANES shape, but at least I have some more references to deal with it. Cheers. denis > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. CuCl(solid) spectra? (Denis Testemale) > 2. Re: CuCl(solid) spectra? (Marco A. Alsina) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 30 Oct 2006 11:39:40 +1030 > From: "Denis Testemale" <denis.testemale(a)gmail.com> > Subject: [Ifeffit] CuCl(solid) spectra? > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <4ba19e1a0610291709m1ae4315bx3c16d146a84fd06b(a)mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > G'day! > > I'm looking for a spectrum of CuCl (solid), or a reference where I can see > one. I'm more interested in the XANES than the EXAFS region. I've found > Rumpf et al., Journal of Solid State Chemistry, 163, 158 (2002), but what > puzzles me is that the spectra in the Farrel Lytle database are somewhat > different with a stronger whiteline. Only the spectrum at 77K (from FL > database) does not have this white line, but its poor definition does not > make me feel confident. > Thanks in advance. > Denis > > -- > Denis Testemale > School of Earth and Environmental Sciences, Adelaide University > and > South Australian Museum > North Terrace > 5000 Adelaide > ph: +61 8 8207 7659 >

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CuCl(solid) spectra?
by Denis Testemale 30 Oct '06

30 Oct '06

G'day! I'm looking for a spectrum of CuCl (solid), or a reference where I can see one. I'm more interested in the XANES than the EXAFS region. I've found Rumpf et al., Journal of Solid State Chemistry, 163, 158 (2002), but what puzzles me is that the spectra in the Farrel Lytle database are somewhat different with a stronger whiteline. Only the spectrum at 77K (from FL database) does not have this white line, but its poor definition does not make me feel confident. Thanks in advance. Denis -- Denis Testemale School of Earth and Environmental Sciences, Adelaide University and South Australian Museum North Terrace 5000 Adelaide ph: +61 8 8207 7659

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compiling horae-062a on AMD64
by crojasa＠unmsm.edu.pe 29 Oct '06

29 Oct '06

Hello List I trying install horae-062a on my Slamd64 11.0 ( AMD64 3200+), but it appears a following error; ...... /usr/bin/perl5.8.8 chantler2st.PL chantler.db Can't locate Chemistry/Elements.pm in @INC (@INC contains: /usr/lib/perl5/5.8.8/x86_64-linux /usr/lib/perl5/5.8.8 /usr/lib/perl5/site_perl/5.8.8/x86_64-linux /usr/lib/perl5/site_perl/5.8.8 /usr/lib/perl5/site_perl .) at chantler2st.PL line 40. BEGIN failed--compilation aborted at chantler2st.PL line 40. make[1]: *** [chantler.db] Error 2 make[1]: Leaving directory `/usr/local/src/horae-062a/Absorption' make: *** [subdirs] Error 2 Some idea for this error, Either it cannot install Gifefiit. PGplot - Ok Ifeffit - Ok Tk - 95% ok (according to test) Thanks Chachi Rojas Ayala GMC FCF UNMSM Claro:01-97489347 email:crojasa@unmsm.edu.pe

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Artemis import error
by Richard Mayes 25 Oct '06

25 Oct '06

Bruce and all, I'm having trouble importing an Athena project file into Artemis. When I try to import a particular set of data into Artemis as an Athena project file, Artemis keeps giving the errors "Use of uninitialized value in...at artemis line 11223." (where the ... is either hash element or method). I have attached a screenshot (.jpg) of the error message and the offending data as an Athena project file. I can open the rest of my data in Artemis with no problems, even from a file with this data in it, but when I try to open this set of data, it won't work. Any ideas on what the problem is? Rich Mayes

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Re: [Ifeffit] Help with Ag and Pd
by huangwei＠UDel.Edu 24 Oct '06

24 Oct '06

Dear Matt, Many thanks. I download the Ag foil reference and Pd reference. And they are exactly what I want. Thank you very much! Wei

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Help with Ag and Pd
by huangwei＠UDel.Edu 23 Oct '06

23 Oct '06

Dear all feff members, I am a new member here. I have some problems with my Pd-Ag bimetallic samples. I cannot get good EXAFS signals for both Pd and Ag. Can somebody share a good Ag foil and Pd foil reference with me (transmition)? Thank you very much! Wei

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