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Ins: [Ifeffit] configurational average-tkatoms separate
by ALAM Sher 17 Mar '04

17 Mar '04

Hi Matt and Bruce, Prof. Matsuura, Matt is right, configurational average in feff8 is not reliable. However if you use as Matt suggest, and average even by looking you can see that results as quite OK. For example in one case Tl-1234, there are two Cu sites, and when one generates the XANES with both Cu1 and Cu2 as core, the average of these agree with experimental result...... For Bruce, just a little request, I prefer that Tkatoms is distributed as a separate package, at least there should be a choice so that if one wants to use only Tkatoms one can.... thanks sher > Dear Prof Matsuura, > > Feff8 does claim to allow configurational averages for EXAFS. > Unfortunately, the results with CFAVERAGE are clearly wrong even in > simple test cases. At the most basic level, in order to describe a > configurational averaged environment, fractional degeneracies would > be necessary. The feffnnn.dat files *never* report fractional > degeneracy, even when using CFAVERAGE. This should immediately make > you very suspicious that something is not right. > > I recommend not using the CFAVERAGE card, and instead making > separate feff runs for each candidate central atom, and then > averaging these sets of calculations, weighted by the fraction for > each candidate central atom. It's unfortunate that the tools for > modeling EXAFS of disordered crystals are so crude... there's > probably a lot of room for improvement in this area! > > Hope that helps, > > --Matt > > On Tue, 16 Mar 2004, Makoto Matsuura wrote: > > > My question is how the path files (feffxxx.dat) are defined when > > "configurational average" is used in feff calculation. > > And how we apply path data avaraged configurationally to the fitting > > calculation. > > For example in case of CaCu5 structure two Cu sites are there, i.e. 3g and > > 2c site. > > If we use control card of "CFAVERAGE" in feff calculation with setting Cu 3g > > as a core. Then configurational average will be done over the 2c sites. > > The below shows the two log files of feff8 ( list.log ) in the case of the > > configurationally averaged (core Cu 3g site) and without configurationally > > averaged. > > I calculate Fourier transform (RSF) using each path (feffxxxx.dat) deduced > > by feff calculation applying configurationally averaged and compared with > > that of the total one. I fail to coincide sum of RSF's for each path with > > the total RSF. > > I like to know the reason of it. > > > > Next question is how we use the paths (feffxxxx.dat) in the feffit > > calculation when we use "configurational average" in feff calculation. > > Can we use the feffxxxx.dat files as it is for the feffit? > > > > list of list.log when configurationally average card is used. > > //////////////////////////////////////////////////////////////////////////// > > /////////////////////////////////// > > Cu K-edge for Cu 3g of CaCu5:output for feff8 absorber Feff 8.10 > > Cu configurational avaraged with Cu2c site > > DEBYE temp =300K at 20K > > Abs Z=28 Rmt= 1.347 Rnm= 1.394 K shell > > Pot 1 Z=28 Rmt= 1.354 Rnm= 1.403 > > Pot 2 Z=57 Rmt= 1.773 Rnm= 1.830 > > Gam_ch=1.576E+00 H-L exch > > Mu=-1.168E+01 kf=1.918E+00 Vint=-2.026E+01 Rs_int= 1.891 > > ----------------------------------------------------------------------- > > pathindex sig2 amp ratio deg nlegs r effective > > 1 0.00000 100.000 2.000 2 2.4634 > > 2 0.00000 93.844 2.000 2 3.2025 > > 3 0.00000 16.979 1.000 2 3.9873 > > 4 0.00000 13.047 8.000 3 4.2800 > > 5 0.00000 55.603 4.000 2 4.3163 > > 6 0.00000 44.329 4.000 2 4.7095 > > 7 0.00000 36.814 2.000 2 4.7769 > > 8 0.00000 19.574 8.000 3 4.8182 > > 9 0.00000 8.950 8.000 3 4.8369 > > 10 0.00000 4.441 2.000 4 4.9269 > > 11 0.00000 3.423 4.000 4 4.9268 > > 12 0.00000 8.603 4.000 3 5.0671 > > 13 0.00000 13.297 8.000 3 5.2064 > > 14 0.00000 11.402 8.000 3 5.5573 > > 15 0.00000 27.903 4.000 2 5.5851 > > 16 0.00000 3.001 8.000 4 5.6659 > > 17 0.00000 31.325 8.000 3 5.8408 > > 18 0.00000 23.977 4.000 2 5.8943 > > 19 0.00000 8.327 4.000 4 6.0965 > > 20 0.00000 25.802 8.000 3 6.1496 > > > > list of list.log without using configurational average > > //////////////////////////////////////////////////////////////////////////// > > ////////// > > Cu K-edge for Cu 3g of CaCu5:output for feff8 absorber Feff 8.10 > > Cu No configurational avaraged > > DEBYE temp =180K at 20K > > Abs Z=28 Rmt= 1.347 Rnm= 1.394 K shell > > Pot 1 Z=28 Rmt= 1.354 Rnm= 1.403 > > Pot 2 Z=57 Rmt= 1.773 Rnm= 1.830 > > Gam_ch=1.576E+00 H-L exch > > Mu=-1.168E+01 kf=1.918E+00 Vint=-2.026E+01 Rs_int= 1.891 > > ----------------------------------------------------------------------- > > pathindex sig2 amp ratio deg nlegs r effective > > 1 0.00000 100.000 4.000 2 2.4634 > > 2 0.00000 96.591 4.000 2 2.5063 > > 3 0.00000 93.844 4.000 2 3.2025 > > 4 0.00000 14.579 16.000 3 3.7165 > > 5 0.00000 16.979 2.000 2 3.9873 > > 6 0.00000 13.047 16.000 3 4.2800 > > 7 0.00000 55.603 8.000 2 4.3163 > > 8 0.00000 27.399 4.000 2 4.3410 > > 9 0.00000 8.758 16.000 3 4.4556 > > 10 0.00000 12.606 16.000 3 4.6430 > > 11 0.00000 12.963 16.000 3 4.6430 > > 12 0.00000 6.132 8.000 3 4.6767 > > 13 0.00000 44.329 8.000 2 4.7095 > > 14 0.00000 36.814 4.000 2 4.7769 > > 15 0.00000 19.574 16.000 3 4.8182 > > 16 0.00000 8.950 16.000 3 4.8369 > > 17 0.00000 10.192 4.000 3 4.9269 > > 18 0.00000 9.147 4.000 4 4.9269 > > 19 0.00000 4.441 4.000 4 4.9269 > > 20 0.00000 3.423 8.000 4 4.9268 > > ****************************************** > > > > Miyagi National College of Technology > > > > Prof. Makoto Matsuura > > > > email: matsuura(a)miyagi-ct.ac.jp > > TEL&FAX 022-381-0270 > > > > ****************************************** > > > > > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit(a)millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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Random behaviour Artemis 0.7.001
by mauro＠rulp.org 17 Mar '04

17 Mar '04

Hi to all, I'm a new ifeffit user (I started using this software in october '03). My environment: Linux Debian/GNU, perl 5.008003, Tk 800.024 and Ifeffit 1.2.5 First of all, I would like to express my congratulations to the authors and thanks them all for their work. I updated the new versions last week and I appreciate the new more user friendly layout. But I found some strange behaviour with Artemis. 1. When Artemis starts, I receive this message: Use of uninitialized value in join or string at /usr/local/bin/artemis line 1236 2. Sometimes I save a project and when I reopen it doesn't found the datafiles (obviously I didn't modify the file names). 3. Sometimes the fit have no-sense values so I have to save the project, rerun Artemis, and with the same parameters I obtain good fit. It seems like after a certain number of fits the software starts to fail. I would like to know if someone have noticed the same behaviour. The problem is that points 2,3 are random. Thanks, Mauro

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Re: problems with the new version
by Peter Southon 16 Mar '04

16 Mar '04

Hello Matt, I'm having similar problems with the updater as those described a few days ago, but the fix that you posted didn't work for me. I've copied in the new .ini file (which I figure just re-sets the date stamp). This pursuades the updater to run, but after processing for a few seconds (and I'm sure it does send an internet message) it flashes up a TK screen for a split second then closes/crashes, then the main program runs. I can't figure out how to extract an error message from the updater. This is a new installation - putting ifeffit onto my home computer (WinXP), using an old-ish install file from cd (ifeffit 1.2.4) and updater 1.1. I'm rather avioding downloading anything that I don't have to as my connection here is rather slow... Hope you can help!! Cheers, Peter > Hi Bruce, Giuliana, > > There have been a couple other reports like this, but they always > seem to go away eventually. I doubt the firewall is an issue (if you > can download a zip file from a web page on your computer, the > updater will work.. if you can't download a zip file, the updater > should let you know this). > > I've just added a FAQ entry about this: > > http://cars9.uchicago.edu/cgi-bin/ifeffit/faqwiz?req=show&file=faq02.008.htp > > The upshot is that I'd suggest replacing the file > C:\Program Files\Ifeffit\updates\updater.ini > > with > http://cars9.uchicago.edu/ifeffit/updates/updater.ini > > and editing (notepad,wordpad,...) and the file > C:\Program Files\Ifeffit\updates\updater.dat > > to read '005'. (Just three numbers, on one line). Then, re-running > athena, artemis, etc should immediately tell you that there are > updates available, and download and install them. If you have > problems, please note whether > a) ifup_006.zip gets downloaded (the progress bar in the > lower right corner of the updater GUI should shows the > download progress). > b) whether the main GUI panel lists any files being unpacked. > > Hope that helps, > > --Matt > > Peter Southon Research Fellow School of Chemistry University of Sydney Australia ------------------------------------------------- This mail sent through IMP: www-mail.usyd.edu.au

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configurational average
by Makoto Matsuura 16 Mar '04

16 Mar '04

My question is how the path files (feffxxx.dat) are defined when "configurational average" is used in feff calculation. And how we apply path data avaraged configurationally to the fitting calculation. For example in case of CaCu5 structure two Cu sites are there, i.e. 3g and 2c site. If we use control card of "CFAVERAGE" in feff calculation with setting Cu 3g as a core. Then configurational average will be done over the 2c sites. The below shows the two log files of feff8 ( list.log ) in the case of the configurationally averaged (core Cu 3g site) and without configurationally averaged. I calculate Fourier transform (RSF) using each path (feffxxxx.dat) deduced by feff calculation applying configurationally averaged and compared with that of the total one. I fail to coincide sum of RSF's for each path with the total RSF. I like to know the reason of it. Next question is how we use the paths (feffxxxx.dat) in the feffit calculation when we use "configurational average" in feff calculation. Can we use the feffxxxx.dat files as it is for the feffit? list of list.log when configurationally average card is used. //////////////////////////////////////////////////////////////////////////// /////////////////////////////////// Cu K-edge for Cu 3g of CaCu5:output for feff8 absorber Feff 8.10 Cu configurational avaraged with Cu2c site DEBYE temp =300K at 20K Abs Z=28 Rmt= 1.347 Rnm= 1.394 K shell Pot 1 Z=28 Rmt= 1.354 Rnm= 1.403 Pot 2 Z=57 Rmt= 1.773 Rnm= 1.830 Gam_ch=1.576E+00 H-L exch Mu=-1.168E+01 kf=1.918E+00 Vint=-2.026E+01 Rs_int= 1.891 ----------------------------------------------------------------------- pathindex sig2 amp ratio deg nlegs r effective 1 0.00000 100.000 2.000 2 2.4634 2 0.00000 93.844 2.000 2 3.2025 3 0.00000 16.979 1.000 2 3.9873 4 0.00000 13.047 8.000 3 4.2800 5 0.00000 55.603 4.000 2 4.3163 6 0.00000 44.329 4.000 2 4.7095 7 0.00000 36.814 2.000 2 4.7769 8 0.00000 19.574 8.000 3 4.8182 9 0.00000 8.950 8.000 3 4.8369 10 0.00000 4.441 2.000 4 4.9269 11 0.00000 3.423 4.000 4 4.9268 12 0.00000 8.603 4.000 3 5.0671 13 0.00000 13.297 8.000 3 5.2064 14 0.00000 11.402 8.000 3 5.5573 15 0.00000 27.903 4.000 2 5.5851 16 0.00000 3.001 8.000 4 5.6659 17 0.00000 31.325 8.000 3 5.8408 18 0.00000 23.977 4.000 2 5.8943 19 0.00000 8.327 4.000 4 6.0965 20 0.00000 25.802 8.000 3 6.1496 list of list.log without using configurational average //////////////////////////////////////////////////////////////////////////// ////////// Cu K-edge for Cu 3g of CaCu5:output for feff8 absorber Feff 8.10 Cu No configurational avaraged DEBYE temp =180K at 20K Abs Z=28 Rmt= 1.347 Rnm= 1.394 K shell Pot 1 Z=28 Rmt= 1.354 Rnm= 1.403 Pot 2 Z=57 Rmt= 1.773 Rnm= 1.830 Gam_ch=1.576E+00 H-L exch Mu=-1.168E+01 kf=1.918E+00 Vint=-2.026E+01 Rs_int= 1.891 ----------------------------------------------------------------------- pathindex sig2 amp ratio deg nlegs r effective 1 0.00000 100.000 4.000 2 2.4634 2 0.00000 96.591 4.000 2 2.5063 3 0.00000 93.844 4.000 2 3.2025 4 0.00000 14.579 16.000 3 3.7165 5 0.00000 16.979 2.000 2 3.9873 6 0.00000 13.047 16.000 3 4.2800 7 0.00000 55.603 8.000 2 4.3163 8 0.00000 27.399 4.000 2 4.3410 9 0.00000 8.758 16.000 3 4.4556 10 0.00000 12.606 16.000 3 4.6430 11 0.00000 12.963 16.000 3 4.6430 12 0.00000 6.132 8.000 3 4.6767 13 0.00000 44.329 8.000 2 4.7095 14 0.00000 36.814 4.000 2 4.7769 15 0.00000 19.574 16.000 3 4.8182 16 0.00000 8.950 16.000 3 4.8369 17 0.00000 10.192 4.000 3 4.9269 18 0.00000 9.147 4.000 4 4.9269 19 0.00000 4.441 4.000 4 4.9269 20 0.00000 3.423 8.000 4 4.9268 ****************************************** Miyagi National College of Technology Prof. Makoto Matsuura email: matsuura(a)miyagi-ct.ac.jp TEL&FAX 022-381-0270 ******************************************

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Bug in Atoms
by Schmithals 16 Mar '04

16 Mar '04

Hello, I have attached an atoms.inp file that causes problems when used with Artemis. Both, Atoms run from within Athena as well as TkAtoms generate a feff.inp file with a wrong POTENTIALS-Card. Subsequently, FEFF will refuse to run, saying that potential number 1 is not used. I tried the same procedure with an older atoms.exe and had no problems. Another bug: TkAtoms allows only to open the space group browser only once. Every further click on "Browse space groups" will have no effect. I use Windows 2000 Pro. Regards, Gerrit

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Debian versions of horae-031
by Carlo U. Segre 15 Mar '04

15 Mar '04

Hello All: For those of you interested in Debian Linux packages, I have just completed a complete restructuring of the horae and ifeffit packages. This includes individually packageing the CPAN modules that are used in horae. The "unstable/sid" packages are already up and available and I should have the "stable/woody" versions posted by Tuesday midmorning. Please let me know of any bugs that you might find so that I can make the packages work. To get the packages, place the following lines in your /etc/apt/sources.list file: deb http://fermi.phys.iit.edu/debian/woody binary/ deb-src http://fermi.phys.iit.edu/debian/woody source/ deb http://fermi.phys.iit.edu/debian/sid binary/ deb-src http://fermi.phys.iit.edu/debian/sid source/ for the two distributions. Now that I have the new framework and a cleaner structure, it will be easier for me to keep current with Bruce's releases. 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)agni.phys.iit.edu http://www.iit.edu/~segre

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Athena quirk
by Dave Baker 15 Mar '04

15 Mar '04

Bruce, I have recently updated my Ifeffit package to the current versions (Ifeffit 1.2.5 and Athena 0.8.026) under Win2k Pro, and I have noticed something that is a bit irritating. My situation is this: I have a project open in Athena, but decide to refresh or rename that project file to something different from within Windows explorer. I expected to only have to close the project file within Athena but keep Athena itself running. This is not the case, however, as Athena does not "let go" of the file until it is completely closed. After closing, I can rename the project file without difficulty, but then I must restart Athena from square one. Is this normal behavior? Does anyone else see this behavior? Thanks in advance for your help. -Dave Baker

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Re: [Ifeffit] Bugs in new versions of Athena and Artemis
by Schmithals 11 Mar '04

11 Mar '04

Bruce, thanks for the comprehensive response to my questions. > You can edit the titles on the data page to put your own information > in the header written to the data chi(x) files. But I see your point > and will include that in the next release. Concerning Athena I see how to work around the problems. Putting parameter-information in the project title is indeed a help. But usually the parameters will change often so an automated writing to the exported files would be better. I would therefore appreciate this function in a future release. I will now concentrate on Artemis. I did again a new full installation of Ifeffit and set up the example files again, carefully looking at the error messages. (BTW: Initially the FEFF-executable is set to feff6, it is necessary to switch to feff6l by hand). > 1. Did you do anything to the folders or files under > C:\Program Files\Ifeffit\horae\stash\artemis.project.0\ > while Artemis was still running? I did never edit any file in the \horae\ .. folders but before deleting the old installation I had a look there and found around 20 folders called "artemis.project.0", "artemis.project.1" etc. After the new installation the "artemis.project.0" was removed each time not cluttering up the folder. Could there be a relation to the errors? > The basic flowchart for an Artemis 0.7 project is this: (1) import > data, (2) import or create atoms data, (3) run atoms, (4) check the > feff.inp data and run feff, (5) set up your fitting model, (6) hit the > big green button. I set up the project file in the order you described: and indeed everything works normal ! I therefore tried to reverse the order: first load in a feff-calculation, play with it and afterward load a data-file. The project file went corrupt again (error messages in ARTEMIS.TRAP). I tried it a few times in the "wrong order", some times it went OK. After a while I figured out what the problem might be: When I load the data file (for the first time) via the dialog Data | Change Data File problems will occur (which I usually did despite the fact the the dialog was built to CHANGE an existing data file - I was just confused about the variety of ways to load in a data file). When I first load in the data file via File | Open data file or project it will be OK. Does that make sense? I am sorry but the errors are not always reproducible and I did my best to figure out a possible scheme. I included a corrupted and a good file but they seemed pretty equal. When I load in the corrupted file a second time everything will be okay, probably only the copy in the stash-folder gets corrupt? I summarize: when I follow the correct order I could not find any errors so far. All the different error messages I had might be related to a wrong loading procedure. > (1) Completely delete the feff calculation from the project using the > discard option in the Feff menu and then start over again Do you think it is risky to delete the FEFF-calculation in the Zip-file manually? HTH, Gerrit

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Re: [Ifeffit] Bugs in new versions of Athena and Artemis
by Stanislav Stoupin 11 Mar '04

11 Mar '04

> Date: Thu, 11 Mar 2004 10:20:42 -0500 > From: Bruce Ravel <ravel(a)phys.washington.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Bugs in new versions of Athena and Artemis > > > Gerrit > > I am looking into each of your points about artemis. I have not seen > any of these behaviors on my linux machine, so I booted up the Windows > 2K virtual machine and am checking them out. > > Just to keep my thoughts organized, I am going to address each of your > points in separate emails as I get to them. > > > - Having multiple FEFF-Calculations in one file is not possible: > > 'Co Hexa Cubic.apj' is a project where I imported two different atoms > > calculations (first hexagonal cobalt, second cubic cobalt) and ran FEFF. > > But only the second calculation can be displayed. And when looking at > > the project file there exists only one FEFF-calculation despite two > > trees in the Artemis program. It seems as if the first calculation has > > been overwritten. > > I concur that the project file you sent is flawed. There is certainly > only one feff calculation in the file. > > However, I cannot reproduce this problem on my computer. When I > import two atoms.inp file and run atoms then feff in any order, I end > up with two usable feff calculation. When I save the project and > reopen the project, I still have two usable feff calculations. > > Apparently something went wrong as you were doing this, but I don't > yet have enough information to track down the problem. > It seems similar to the problem that I had but it was with the previous version of Artemis which I still use I have seen this kind of behavior both on my Linux machine (Debian (woody) - Artemis 0.6.010) and my Windows machine (windows 2000 - Artemis 0.6.008) I think that my project file was flawed somehow To be more precise I can describe my problem as follows: I used the same project file as a standard and all other projects were based on it. Every new project I created was a modification of that standard.The standard contained two data groups there were three Feff calculations assigned to the first group of data: FEFF(1) FEFF(2) FEFF(5) and two Feff calculations assigned to the second one: FEFF(3) FEFF(4) Every time I modified the standard and saved as a new project file this new project file did not contain FEFF(5) when reopened ( not only the FEFF(5) paths but the whole tree) If I modify the reopened project by addition of this FEFF(5) and then save the project again the problem is gone I was unable to reproduce the problem. Therefore, I suggested the bug was in the project file that I used as a standard. The solution to the problem was that I have created another standard from scratch and I never had this problem again Stanislav

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Bugs in new versions of Athena and Artemis
by Schmithals 11 Mar '04

11 Mar '04

Hello, I just installed the new update so now I have Athena 0.8.026 and Artemis 0.7.001. First I would like to say that I like the new features, particularly the possiblity to run Atoms and FEFF within Artemis and the fact that all files are included in one zip-file. However, I noticed some major bugs on my Windows 2000 machine (although I do not want to exlude the possibility of wrong handling). I attached some example files as a zip archive. Athena: - I usually read in a rather large number of chi(k) data-files. It then happens often that a few of the created groups will not be displayed: when I mark/select such a group and press a purple/red button it might for example plot correctly for E, R and q; but in k-space it will simply give a message to the Echo Area ( .. plotting in k-space .. done! ) but the resulting graph will be blank. This behaviour generally occurs when the number of data-files is around 150 but I also observed it with less files. I am sure that the files to import are corrupt as they behave well when I read them in separately. - When I close the graph window the main athena program will crash. I remember that this behaviour has been discussed earlier. - While loading (and saving) of projects with many data groups is reasonably fast, closing such a project requires an extremely long time. Is that a normal behaviour? Artemis: The behaviour of Artemis on my machine makes its use almost impossible: - Data file can not be read in: When I read in a datafile (Data | Change data file) Athena will correcly show up a dialog and display the data in k-space in the graph window. Any subsequent click on k, R or q-buttons will give the error message: "You have not yet loaded data ...". I am not be able to save the datafile, instead an error message will occur "You cannot write the artemis description file". I tried it with my own data (exp005_absW.chi) and with an example file (cu010k.chi). If I first set up a FEFF calculation and afterwards import a data file I am able to plot the data file in k-space but in R-space it will only show a horizontal line. When fitting always a warning message will appear: "There are errors in your math expressions ...". "Co Cubic 3.apj" is an example of such a file. As you can see, the folder chi_data in the zip-file contains no data. - Having multiple FEFF-Calculations in one file is not possible: 'Co Hexa Cubic.apj' is a project where I imported two different atoms calculations (first hexagonal cobalt, second cubic cobalt) and ran FEFF. But only the second calculation can be displayed. And when looking at the project file there exists only one FEFF-calculation despite two trees in the Artemis program. It seems as if the first calculation has been overwritten. - Previous FEFF paths are not removed from Zip file 'Co Cubic 1.apj' is a project where I first set the cluster size to 8 and then ran Atoms and FEFF and imported all paths. I then set the cluster size to 4 and did the procedure again. The second time the same number of paths will be imported as in the first case although there should only exist a fraction of them. This problem can only be solved by deleting first all paths in the zip-file manually (which I do using a zip-program) and then run FEFF again. - Making 'Sum of paths (no fit)' produces no output (when no data file is loaded). In 'Co Cubic 2.apj' I set up an Atoms page and ran the FEFF calculation. When choosing 'Sum of paths (no fit)' | all paths from the menu it will indicate a correct calculation but when trying to plot the fit it will fail. I wonder if the described behaviour depends on Windows or on my particular computer. I tried a completely new installation which did not improve the situation. After complaining so much I would still like to propose a new feature: after processing data with Athena I export the chi(R)/chi(q) data to use it in a data analysis program with enhanced graphing capabilities. I would really appreciate if the used parameters would be written at the beginning of the exported datafile as it is quite difficult to keep track of all these options. I hope my remarks are helpful. Regards, Gerrit

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Ins:-simple suggestion when you make new releases
by ALAM Sher 11 Mar '04

11 Mar '04

Hi Bruce, I was able to find the longmess problem and in one solution did a version change [which you did not like] because I use both versions of perl 5.5 and perl 5.8 and several versions of red hat 7.2,7.3, 8 and 9....However most people are using single perl and linux operating systems. Thus I suggest that like you did with Tk let us know ahead of time for which perl version the programs are tested. The other thing that is not clear to me is that if you say for example that programs require perl xyz or later, do you actually check that they run under the allowed versions? before releasing...... thanks sher > > Hi folks, > > New versions of Athena and Artemis are now ready. The windows and > unix updater programs will now grab and install these updates. > > This release addresses many bugs that were found in the previous > release. There are also a couple of nice things for the Windows > users. I recently upgraded by license for the PerlApp program, which > is the program which builds the Windows executables from the perl > source code. The new version of PerlApp has the very nice feature of > generating *much* smaller executables -- Athena is about 2 megs as > compared to about 5 megs from the previous version of PerlApp. > > There are two big new features in this release. > > 1. Athena now has an interface for doing linear combination fits of > standard XANES spectra to an unknown. Look in the Analysis menu. > > 2. Both Athena and Artemis have a new mechanism for trapping certain > kinds of errors and writing files that can be included in a bug > report. If a certain class of problem gets tripped while you are > using one of the codes, the program will beep and you will see a > message like this in the echo area: > > Artemis trapped a warning! Message dumped to C:\Program > Files\Ifeffit\horae\ARTEMIS.TRAP > > If you decide to send me a bug report regarding whatever lead to > the error, you should include the specified file along with your > bug report. The trap file may look cryptic, but it will probably > help me a lot in solving the problem. > > Update and enjoy! > B > > P.S. Big thanks this time for excellent bug reports from Peter > Southon, Peter Pfalzer, and valient beta tester Adam Webb. > Thanks also to Simon Bare for his help with the linear > combination interface. > > > > -- > Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu > Code 6134, Building 3, Room 405 > Naval Research Laboratory phone: (1) 202 767 2268 > Washington DC 20375, USA fax: (1) 202 767 4642 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.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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small update, unix only
by Bruce Ravel 10 Mar '04

10 Mar '04

Hi folks, I corrected a problem with yesterday's release that will only affect people using unix and perl 5.6 (or earlier). If you fall into that category, it will be clear because the package should install without a problem, but then Athena and/or Artemis will die without starting and issue an error about not being able to find the "longmess" function. I made a new tar ball and uploaded it to my web site and to SourceForge. There is only one small change in this release compared to the previous one and it will be completely transparent (I think!) for those using perl 5.8. There is *no need* to upgrade your perl installation just to run this release of my software. Of course, if anyone else runs into any problems, let me know. Thanks to Markus Janousch for an excellent bug report and for quickly testing the solution. B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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new release of Athena and Artemis
by Bruce Ravel 09 Mar '04

09 Mar '04

Hi folks, I am announcing the release Athena 0.8.025 and Artemis 0.7.000. You can now run the Windows updater or the horae_update script on your unix machnies to install these new versions. Complete lists of changes can be found in the change logs on my web site. I have increased the minor version number of Artemis because of two significant new features. 1. Atoms is now incorporated into Artemis and there is a simple wrapper around Feff built into Artemis. You no longer need to run Atoms and Feff apart from Artemis. Instead, you now do these chores within Artemis and allow Artemis to organize and manage all of the output files from Feff. By default, Artemis assumes you will be using the version of feff6 that comes with Ifeffit (but that is configurable). 2. Artemis project files are now zip files which contain all data and feff files along with the description of the fitting model. This means that it is easy to share analysis projects with friends and to move analysis projects between computers. The project files are normal zip files that can be examined with PKZip, WinZip, StuffIt, ark, or File Roller. To explain these changes more fully, I have added a chapter to the draft document for Artemis. See chapter 5 in the PDF file at: http://leonardo.phys.washington.edu/~ravel/software/exafs/docs.html Please read this new chapter as it explains the features in full detail. As always, let me know about any bugs, questions, or suggestions. This is a significant new direction for Artemis, so I look forward to hearing about the issues that will, no doubt, come up. You can thank Adam Webb and Paul Fons for all the bugs that *aren't* in Artemis due to their excellent feedback on the new version. B -- ********* PLEASE NOTE MY NEW PHONE, FAX, & ROOM NUMBERS ****************** Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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athena 0.8.026 and artemis 0.7.001
by Bruce Ravel 09 Mar '04

09 Mar '04

Hi folks, New versions of Athena and Artemis are now ready. The windows and unix updater programs will now grab and install these updates. This release addresses many bugs that were found in the previous release. There are also a couple of nice things for the Windows users. I recently upgraded by license for the PerlApp program, which is the program which builds the Windows executables from the perl source code. The new version of PerlApp has the very nice feature of generating *much* smaller executables -- Athena is about 2 megs as compared to about 5 megs from the previous version of PerlApp. There are two big new features in this release. 1. Athena now has an interface for doing linear combination fits of standard XANES spectra to an unknown. Look in the Analysis menu. 2. Both Athena and Artemis have a new mechanism for trapping certain kinds of errors and writing files that can be included in a bug report. If a certain class of problem gets tripped while you are using one of the codes, the program will beep and you will see a message like this in the echo area: Artemis trapped a warning! Message dumped to C:\Program Files\Ifeffit\horae\ARTEMIS.TRAP If you decide to send me a bug report regarding whatever lead to the error, you should include the specified file along with your bug report. The trap file may look cryptic, but it will probably help me a lot in solving the problem. Update and enjoy! B P.S. Big thanks this time for excellent bug reports from Peter Southon, Peter Pfalzer, and valient beta tester Adam Webb. Thanks also to Simon Bare for his help with the linear combination interface. -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Ins:[Ifeffit] Re: problems with the new version-solved
by ALAM Sher 09 Mar '04

09 Mar '04

Hi, Maybe this can be of help.... I had a problem with horae-030, which I solved.... Before when I installed horae-029 there were no problems. Please note that I am using Red Hat Linux The problem was that in directory Ifeffit under horae-030 there are files Group.pm and Path.pm, used respectively by athena and artemis....The version numbers of these did NOT coincide with those in the same files in directory /usr/lib/perl/perl_site/5. /Group.pm etc..... Thus I fixed the numbers in the above files and problem was solved..... Perhaps the problem can be conflicting verion numbers thanks sher > On Friday 05 March 2004 12:14 pm, Giuliana Aquilanti wrote: > > Hi Bruce, > > > > I am trying to get the new versions of Athena and Artemis. > > I cliccked on updater.exe but I continued having > > Athena 0.8.024 and Artemis 0.6.009. > > After I installed from zero ifeffit-1.2.5a.exe and the > > ifeffit_updater-1.1.exe but I have still the old versions. > > ...I don't understand.... > > Hi Giuliana, > > I don't think I understand either. If you have installed > ifeffit-1.2.5a.exe then the next time you run athena or artemis, the > installer should notice that you are not up to date. You certainly > are not -- I released Athena 0.8.025 and Artemis. 0.7.000 after Matt > released ifeffit-1.2.5a.exe. I was counting on the updater to do its > thing. > > However, if you are behind a firewall (which is, as I recall, the case > at ESRF), the firewall may obstruct the updater program. > > I don't know the solution to that problem, but I have taken the > liberty of CCing this to the mailing list. Perhaps someone else will > have some wisdom to share.... > > B > > > -- > Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu > Code 6134, Building 3, Room 405 > Naval Research Laboratory phone: (1) 202 767 2268 > Washington DC 20375, USA fax: (1) 202 767 4642 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.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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Re: problems with the new version
by Bruce Ravel 05 Mar '04

05 Mar '04

On Friday 05 March 2004 12:14 pm, Giuliana Aquilanti wrote: > Hi Bruce, > > I am trying to get the new versions of Athena and Artemis. > I cliccked on updater.exe but I continued having > Athena 0.8.024 and Artemis 0.6.009. > After I installed from zero ifeffit-1.2.5a.exe and the > ifeffit_updater-1.1.exe but I have still the old versions. > ...I don't understand.... Hi Giuliana, I don't think I understand either. If you have installed ifeffit-1.2.5a.exe then the next time you run athena or artemis, the installer should notice that you are not up to date. You certainly are not -- I released Athena 0.8.025 and Artemis. 0.7.000 after Matt released ifeffit-1.2.5a.exe. I was counting on the updater to do its thing. However, if you are behind a firewall (which is, as I recall, the case at ESRF), the firewall may obstruct the updater program. I don't know the solution to that problem, but I have taken the liberty of CCing this to the mailing list. Perhaps someone else will have some wisdom to share.... B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Chi^2-Map question
by Norbert Weiher 04 Mar '04

04 Mar '04

Dear Friends, maybe some of you remember that I was implementing a chi^2 mapping algorithm using the IFEFFIT library. This is working now, and for the data analysis of the maps I would like to ask your opinion on the following problem: I want to check with chi^2 maps if I can separate 2 shells, e.g. if a peak is comprising two O shells or only one. For this I take the one-shell fit, half the coordination number and then vary the distance of the shells against each other (all other values taking from the best single shell fit). If I find two contributions, I should see 2 mirror-symmetric minima centered at the corresponding DR values, e.g. (0,-0.1) and (-0.1,0) if I work with the same reference. These minima are separated by a saddle point which is more or less pronounced. In the case of some Fe complexes I simulated, it is clearly visible, while for my gold oxides, it is hardly seen but still there. If I take a system where I know there IS only one shell (e.g. Au metal) and do the map, I find no saddle point and correspondingly no 2 minima. Does anyone know a relation between the height of a saddle point and the physical significance of the map? I would be glad to learn more about, but the statistic books I know don't deal with such a problem (and I am chemist and not a mathematician)... If you need an example, I can send you two slides of a recent talk which explain this problem more in detail - just drop me a mail. Cheers, Norbert -- Dr. rer. nat. Norbert Weiher (weiher(a)chem.ethz.ch) Institute for Chemical and Bioengineering - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

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RE: XAFS 12
by Wojciech Gawelda 04 Mar '04

04 Mar '04

Hi Bruce, I wondered about the same thing but it seems like editors of Physica Scripta are very reluctant to say anything. I tried repeatedly to send e-mails to them asking about any approximation when the topical issue on XAFS 12 will come out but I got no response. So it seems like we have to patiently wait and check their web site from time to time. I know it doesn't sound great... Greetings, Wojciech Gawelda ********************************************************************* Wojciech Gawelda Laboratoire de Spectroscopie Ultrarapide (LSU) Institut des Sciences et Ingénierie Chimiques (ISIC), Faculté des Sciences de Base (SB-BSP) Ecole Polytechnique Fédérale de Lausanne (EPFL) CH-1015 Lausanne-Dorigny, Switzerland Tel.: +41 (21) 693 0452 Fax.: +41 (21) 693 0422 E-mail: wojciech.gawelda(a)epfl.ch WWW: http://lsu.epfl.ch ********************************************************************* -----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: mercredi, 3. mars 2004 19:00 To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 13, Issue 3 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. references for fluorescence corrections (Grant Bunker) 2. XAFS12 (Bruce Ravel) 3. Chi^2-Map question (Norbert Weiher) ---------------------------------------------------------------------- Message: 1 Date: Tue, 2 Mar 2004 22:21:17 -0600 (CST) From: Grant Bunker <bunker(a)biocat1.phys.iit.edu> Subject: [Ifeffit] references for fluorescence corrections To: ifeffit(a)millenia.cars.aps.anl.gov Message-ID: <Pine.LNX.4.44.0403022219160.32516-100000(a)biocat1.phys.iit.edu> Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings, All - I'll make another effort to get this by the ANL Spam filters. A references for fluorescence corrections can be found in Booth and Bridge's paper http://xxx.lanl.gov/abs/cond-mat/0306252 they have refs to earlier work also. thanks - grant On Tue, 2 Mar 2004 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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: question about S02 (passive electron reduction factor) > (Matt Newville) > 2. *****SPAM***** references for self-absorption correction > (Grant Bunker) > 3. Correlations (Scott Calvin) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 1 Mar 2004 12:16:38 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] question about S02 (passive electron reduction > factor) > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <Pine.LNX.4.44.0403011211200.10753-100000(a)millenia.cars.aps.anl.gov> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi Scott, > > First, I'm not sure how your message got tagged as Spam by Argonne's > SpamAssassin (words or phrases selling drugs??? huh???), but that > happens well before I can do anything about it. I've forwarded this > message on as a false positive for spam. For better archiving, I > also included the full message you sent below. > > > Good point. It is much more straightforward to check the uncertainty than > > the correlation to determine if that could be responsible for the > > anomalous S02...so I should have said that Yu-Chuan should check the > > uncertainty of the S02 parameter. If it is very large (say 0.8), then > > Ifeffit is in effect reporting that it cannot determine S02 well for some > > reason. At that point, I think it is helpful to see if there is a high > > correlation, since that may give a clue as to the reason for the large > > uncertainty. > > Knowing the correlations always helps. And stating a best-fit value > without an uncertainty is dangerous (one might take an implicit > uncertainty, which may not be what you mean). > > This is probably a bit off-topic from the original question (where > I'd guess self-absorption to be the main issue,....), but let's > consider typical fit results: S02= 0.9 +/- 0.1, sigma2= 0.015 +/- > 0.005, and a correlation between S02 and sigma2 C_S02_sigma2= +0.90. > One could conclude from these that a true value of S02= 1.0 was > reasonable. But in order to get to S02= 1.0, sigma2 has to go up to > ~= 0.019 (~= sigma2_best + C_S02_sigma2 * delta_sigma2). S02= 0.80 > is also reasonable, but this implies sigma2 would drop to around > 0.011. The correlation means that, although having either S02= 0.80 > OR sigma2= 0.020 would be reasonable,t having both S02= 0.80 AND > sigma2= 0.020 is much less likely. > > The correlation by itself says nothing about the likelihood of > having a true value for S02 of, say, 0.5. There is a chance this > can happen, but it's small because the uncertainty in S02 is 0.1. > The correlation simply tells you how sigma2 would respond if S02 > were 0.5, but nothing more. > > > So this brings up a (possibly contentious) point. In their reporting > > recommendations, the IXS suggests reporting high correlations, > > particularly when they are between parameters that do not routinely show > > high correlations. What is the reason for this suggestion? I'm not > > criticizing it...just looking for the rationale. > > It's hard to speak for the IXS, but I'd say that correlations are > recommended to be reported because they're important statistics. The > correlations, along with the best-fit values and uncertainties, help > more fully describe the range of plausible results. > > It's generally well-known that the parameters (S02,sigma2) and > (E0,R) are highly correlated for a single shell of a single data > set, and the implications of these are generally understood, I > think. Sometimes other variables are correlated, and some people > even do complex fits with multiple data sets or generalized > variables that are not the simple XAFS parameters ;). In these > cases, it may not be obvious how the variables are correlated. I > think the IXS committee was concerned about this, and so recommended > reporting correlations in such cases. That seems sensible to me. > > --Matt > > > > On Sat, 28 Feb 2004, Scott Calvin wrote: > > > > Matt, > > > > Good point. It is much more straightforward to check the uncertainty than > > the correlation to determine if that could be responsible for the anomalous > > S02...so I should have said that Yu-Chuan should check the uncertainty of > > the S02 parameter. If it is very large (say 0.8), then Ifeffit is in effect > > reporting that it cannot determine S02 well for some reason. At that point, > > I think it is helpful to see if there is a high correlation, since that may > > give a clue as to the reason for the large uncertainty. > > > > So this brings up a (possibly contentious) point. In their reporting > > recommendations, the IXS suggests reporting high correlations, particularly > > when they are between parameters that do not routinely show high > > correlations. What is the reason for this suggestion? I'm not criticizing > > it...just looking for th erationale. > > > > --Scott Calvin > > Sarah Lawrence College > > > > > ------------------------------ > > Message: 2 > Date: Mon, 1 Mar 2004 13:53:53 -0600 (CST) > From: Grant Bunker <bunker(a)biocat1.phys.iit.edu> > Subject: [Ifeffit] *****SPAM***** references for self-absorption > correction > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <Pine.LNX.4.44.0403011343220.6220-100000(a)biocat1.phys.iit.edu> > Content-Type: text/plain; charset="us-ascii" > > -------------------- Start SpamAssassin results ---------------------- > Content analysis details: (7.1 hits, 5.6 required) > -4.9 BAYES_00 BODY: Bayesian spam probability is 0 to 1% > [score: 0.0000] > 6.0 PORN_4 URI: URL uses words/phrases which indicate porn > 6.0 DRUGS_APS BODY: Words and phrases selling drugs > > -------------------- End of SpamAssassin results --------------------- > > >

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XAFS12
by Bruce Ravel 03 Mar '04

03 Mar '04

Hi folks! Does anyone have any information on when the volume of Physica Scripta containing the proceedings of the last XAFS conference will be published? Is there at least a volume number yet? Thanks, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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references for fluorescence corrections
by Grant Bunker 02 Mar '04

02 Mar '04

Greetings, All - I'll make another effort to get this by the ANL Spam filters. A references for fluorescence corrections can be found in Booth and Bridge's paper http://xxx.lanl.gov/abs/cond-mat/0306252 they have refs to earlier work also. thanks - grant On Tue, 2 Mar 2004 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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: question about S02 (passive electron reduction factor) > (Matt Newville) > 2. *****SPAM***** references for self-absorption correction > (Grant Bunker) > 3. Correlations (Scott Calvin) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 1 Mar 2004 12:16:38 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] question about S02 (passive electron reduction > factor) > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <Pine.LNX.4.44.0403011211200.10753-100000(a)millenia.cars.aps.anl.gov> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi Scott, > > First, I'm not sure how your message got tagged as Spam by Argonne's > SpamAssassin (words or phrases selling drugs??? huh???), but that > happens well before I can do anything about it. I've forwarded this > message on as a false positive for spam. For better archiving, I > also included the full message you sent below. > > > Good point. It is much more straightforward to check the uncertainty than > > the correlation to determine if that could be responsible for the > > anomalous S02...so I should have said that Yu-Chuan should check the > > uncertainty of the S02 parameter. If it is very large (say 0.8), then > > Ifeffit is in effect reporting that it cannot determine S02 well for some > > reason. At that point, I think it is helpful to see if there is a high > > correlation, since that may give a clue as to the reason for the large > > uncertainty. > > Knowing the correlations always helps. And stating a best-fit value > without an uncertainty is dangerous (one might take an implicit > uncertainty, which may not be what you mean). > > This is probably a bit off-topic from the original question (where > I'd guess self-absorption to be the main issue,....), but let's > consider typical fit results: S02= 0.9 +/- 0.1, sigma2= 0.015 +/- > 0.005, and a correlation between S02 and sigma2 C_S02_sigma2= +0.90. > One could conclude from these that a true value of S02= 1.0 was > reasonable. But in order to get to S02= 1.0, sigma2 has to go up to > ~= 0.019 (~= sigma2_best + C_S02_sigma2 * delta_sigma2). S02= 0.80 > is also reasonable, but this implies sigma2 would drop to around > 0.011. The correlation means that, although having either S02= 0.80 > OR sigma2= 0.020 would be reasonable,t having both S02= 0.80 AND > sigma2= 0.020 is much less likely. > > The correlation by itself says nothing about the likelihood of > having a true value for S02 of, say, 0.5. There is a chance this > can happen, but it's small because the uncertainty in S02 is 0.1. > The correlation simply tells you how sigma2 would respond if S02 > were 0.5, but nothing more. > > > So this brings up a (possibly contentious) point. In their reporting > > recommendations, the IXS suggests reporting high correlations, > > particularly when they are between parameters that do not routinely show > > high correlations. What is the reason for this suggestion? I'm not > > criticizing it...just looking for the rationale. > > It's hard to speak for the IXS, but I'd say that correlations are > recommended to be reported because they're important statistics. The > correlations, along with the best-fit values and uncertainties, help > more fully describe the range of plausible results. > > It's generally well-known that the parameters (S02,sigma2) and > (E0,R) are highly correlated for a single shell of a single data > set, and the implications of these are generally understood, I > think. Sometimes other variables are correlated, and some people > even do complex fits with multiple data sets or generalized > variables that are not the simple XAFS parameters ;). In these > cases, it may not be obvious how the variables are correlated. I > think the IXS committee was concerned about this, and so recommended > reporting correlations in such cases. That seems sensible to me. > > --Matt > > > > On Sat, 28 Feb 2004, Scott Calvin wrote: > > > > Matt, > > > > Good point. It is much more straightforward to check the uncertainty than > > the correlation to determine if that could be responsible for the anomalous > > S02...so I should have said that Yu-Chuan should check the uncertainty of > > the S02 parameter. If it is very large (say 0.8), then Ifeffit is in effect > > reporting that it cannot determine S02 well for some reason. At that point, > > I think it is helpful to see if there is a high correlation, since that may > > give a clue as to the reason for the large uncertainty. > > > > So this brings up a (possibly contentious) point. In their reporting > > recommendations, the IXS suggests reporting high correlations, particularly > > when they are between parameters that do not routinely show high > > correlations. What is the reason for this suggestion? I'm not criticizing > > it...just looking for th erationale. > > > > --Scott Calvin > > Sarah Lawrence College > > > > > ------------------------------ > > Message: 2 > Date: Mon, 1 Mar 2004 13:53:53 -0600 (CST) > From: Grant Bunker <bunker(a)biocat1.phys.iit.edu> > Subject: [Ifeffit] *****SPAM***** references for self-absorption > correction > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <Pine.LNX.4.44.0403011343220.6220-100000(a)biocat1.phys.iit.edu> > Content-Type: text/plain; charset="us-ascii" > > -------------------- Start SpamAssassin results ---------------------- > Content analysis details: (7.1 hits, 5.6 required) > -4.9 BAYES_00 BODY: Bayesian spam probability is 0 to 1% > [score: 0.0000] > 6.0 PORN_4 URI: URL uses words/phrases which indicate porn > 6.0 DRUGS_APS BODY: Words and phrases selling drugs > > -------------------- End of SpamAssassin results --------------------- > > >

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Correlations
by Scott Calvin 01 Mar '04

01 Mar '04

Thanks, Matt. That clarifies a few things...in particular, I found the example you gave (quoted below) to be quite helpful. --Scott Calvin Sarah Lawrence College At 12:16 PM 3/1/2004 -0600, you wrote: >This is probably a bit off-topic from the original question (where >I'd guess self-absorption to be the main issue,....), but let's >consider typical fit results: S02= 0.9 +/- 0.1, sigma2= 0.015 +/- >0.005, and a correlation between S02 and sigma2 C_S02_sigma2= +0.90. >One could conclude from these that a true value of S02= 1.0 was >reasonable. But in order to get to S02= 1.0, sigma2 has to go up to >~= 0.019 (~= sigma2_best + C_S02_sigma2 * delta_sigma2). S02= 0.80 >is also reasonable, but this implies sigma2 would drop to around >0.011. The correlation means that, although having either S02= 0.80 >OR sigma2= 0.020 would be reasonable,t having both S02= 0.80 AND >sigma2= 0.020 is much less likely. >> >--Matt > >

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*****SPAM***** references for self-absorption correction
by Grant Bunker 01 Mar '04

01 Mar '04

-------------------- Start SpamAssassin results ---------------------- Content analysis details: (7.1 hits, 5.6 required) -4.9 BAYES_00 BODY: Bayesian spam probability is 0 to 1% [score: 0.0000] 6.0 PORN_4 URI: URL uses words/phrases which indicate porn 6.0 DRUGS_APS BODY: Words and phrases selling drugs -------------------- End of SpamAssassin results ---------------------

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question about S02 (passive electron reduction factor)
by hsnuboy 01 Mar '04

01 Mar '04

Dear Ifeffit folks, This is Yu-Chuan. I am now trying to fit my sample, magnesium orthovanadate. I try to follow Bruce's Cu example and Scott's ZnO example steps and I found a problem come to my fitting. At the beginning of the fitting, the S02(amp) are far away from 0.9 (just about 0.3). It's much different than Bruce's and Scott's examples. For Cu and ZnO examples, the fitting results of amp are close to 0.9 at the beginning even if you set just four parameters (guess:amp, e0, delr, and ss). Also, John have said that the S02 value should be around 0.9. That's why I am wondering if there is anything wrong with my data processing? Does anyone happen to have this kind of problem? Thank you for your help. Good day Yu-Chuan

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RE: [Ifeffit] question about S02 (passive electron reduction factor)
by hsnuboy 29 Feb '04

29 Feb '04

Scott, Bruce, Matt, Kelly, Grant and all, Thank you for your advice. I am really appreciate that.I think I have to give more detail about my analysis results and make it more clear. 1. I took the fluorescence spectrum. 2. I checked the pre-edge and post-edge lines and they looked reasonable. 3. I took the three first shell paths(Vanadium-Oxide) to fit the data. and I set amp, e0, delr, ss for the variables. 4. The degeneracy of the paths are the same as calculated by FEFF6 5. the following results amp = 0.316 +/- 0.108 e0 = 5.053 +/- 4.321 delr= 0.003 +/- 0.025 ss = -0.003 +/- 0.004 6. the correlations between amp and ss =0.88 e0 and delr = 0.86 I don't know if any other information can help to solve this problem. Thank you for your help. By the way, Grant, the papaer you mentioned, is that from " J. J. Rehr, C. H. Booth, F. Bridges, and S.I. Zabinsky, Physical review B, 49,12347, 1994"? Or other else? Can you give me more detail about that? Good day Yu-Chuan

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*****SPAM***** Re: [Ifeffit] question about S02 (passive electron reduction factor)
by SCalvin100＠aol.com 28 Feb '04

28 Feb '04

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RE: [Ifeffit] question about S02 (passive electron reduction factor)
by Kelly, Shelly D. 27 Feb '04

27 Feb '04

Yu-Chuan, Matt and all, > >> Yu-Chuan wrote: > >> > >> At the beginning of the fitting, the S02(amp) are far away > from 0.9 > >> (just about 0.3). It's much different than Bruce's and Scott's > >> examples. [...] Also, John have said that the S02 value should be > >> around 0.9. That's why I am wondering if there is anything > wrong with > >> my data processing? Does anyone happen to have this kind > of problem? > > > > > > There are several possibilities. One is sample prep. [...] [...] > > Another is normalization.[...] Finally, look at the correlation > > between S02 and sigma2...if it is very high (say 0.95 or > above) it may > > simply be coming up with low estimates for each. > > Yu-Chuan didn't give details of sample prep or data > collection, and I agree with Scott that these are most likely > cause of low S02 factors (Scott mentioned problems with > transmission measurements, and Grant mentioned how > self-absorption can cause similarly low S02 factors for > fluorescence measurements). I also agree with Scott that > poor normalization will affect S02, though S02~0.3 would > indicate an edge step off by a factor of ~3, which is a > pretty big error for normalization. I doubt that is the culprit. > > But: the correlation between S02 and sigma2 is NOT the cause > of a value for S02 being low by a factor of 3. A high > correlation means that a reasonably good fit could also be > found by changing both S02 and sigma2 away from their > best-fit value. This is not at all the same as saying that > either parameter has the wrong best-fit value. In fact, the > correlation between pair of variables says nothing about the > trustworthiness of the best-fit values, only how much the > uncertainties in the best-fit values depend on other variables. > And, just to be clear, the reported uncertainties already > take these correlation into account. > > Yu-Chuan didn't actually say what the reported uncertainties > in S02 were, but it seems that it was small enough so that > S02~=0.3 could be distinguished from S02~=0.9. > > --Matt The degeneracy of the paths included in the fit were not mentioned, and could easily cause the S02 value to be off by a factor of 3. Especially, if you forget that feff has already taken the degeneracy of the path into account, and then you set some N-value to 2 or 3 or 4. I have seen others make this mistake before... Shelly

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Re: [Ifeffit] question about S02 (passive electron reduction factor)
by Grant Bunker 26 Feb '04

26 Feb '04

As a follow-on to Scott's and Bruce's responses, if the samples were measured in fluorescence, the sample self-absorption effects would be a likely explanation for the problem. At the Vanadium edge the absorption length of the sample would probably be short (microns) and you would have to go to some trouble to avoid those problems. There are good correction procedures for that problem (e.g. see papers by Booth and Bridges, Haskell...). grant bunker On Thu, 26 Feb 2004 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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: question about S02 (passive electron reduction factor) > (Scott Calvin) > 2. Re: question about S02 (passive electron reduction factor) > (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 25 Feb 2004 13:18:29 -0500 > From: Scott Calvin <scalvin(a)slc.edu> > Subject: Re: [Ifeffit] question about S02 (passive electron reduction > factor) > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <3.0.1.32.20040225131829.00acff58(a)mail.slc.edu> > Content-Type: text/plain; charset="us-ascii" > > Hi Yu-Chuan, > > There are several possibilities. One is sample prep. If you have an > extremely uneven sample (lots of pinholes, etc.) in transmission it can > lead to results like you're describing. Another is normalization. If you're > using Athena for background subtraction make sure you look at the pre-edge > line and post-edge curve and see that they look reasonable. Sometimes if > the background has a funny shape to it Athena can create a post-edge curve > that shoots way up at the edge energy; this could also lead to the effect > you're describing. Finally, look at the correlation between S02 and > sigma2...if it is very high (say 0.95 or above) it may simply be coming up > with low estimates for each. There are, of course, other possibilities as > well, but in my experience those are the most common. > > --Scott Calvin > Sarah Lawrence College > > >This is Yu-Chuan. I am now trying to fit my sample, magnesium > orthovanadate. > >I try to follow Bruce's Cu example and Scott's ZnO example steps and I > found a > >problem come to my fitting. At the beginning of the fitting, the S02(amp) > are > >far away from 0.9 (just about 0.3). It's much different than Bruce's and > >Scott's examples. For Cu and ZnO examples, the fitting results of amp are > >close to 0.9 at the beginning even if you set just four parameters > (guess:amp, > >e0, delr, and ss). Also, John have said that the S02 value should be around > >0.9. That's why I am wondering if there is anything wrong with my data > >processing? Does anyone happen to have this kind of problem? Thank you for > >your help. > > > > > ------------------------------ > > Message: 2 > Date: Thu, 26 Feb 2004 10:43:48 -0500 > From: Bruce Ravel <ravel(a)phys.washington.edu> > Subject: Re: [Ifeffit] question about S02 (passive electron reduction > factor) > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <200402261043.48841.ravel(a)phys.washington.edu> > Content-Type: text/plain; charset="iso-8859-1" > > > Hi, > > Yesterday we had a question about oddly small S02 values. In his > thorough summary of possible explanations, Scott mentioned this: > > On Wednesday 25 February 2004 01:18 pm, Scott Calvin wrote: > > Another is normalization. If you're using Athena for background > > subtraction make sure you look at the pre-edge line and post-edge > > curve and see that they look reasonable. Sometimes if the background > > has a funny shape to it Athena can create a post-edge curve that > > shoots way up at the edge energy; this could also lead to the effect > > you're describing. > > I thought that a word of explanation about why Athena does what she > does might be helpful to folks. In this email I am going to refer to > data taken on an iron foil. To follow along, fire up Athena and > select "Import a demo project" from the Help menu. Select the > `calibrate.prj' file. This contains an iron foil spectrum. > > Set the plotting range in energy to [-200:1500]. Set the upper bound > of the normalization range to 400. Click on the "post-edge line" > button in the plotting options section. This will plot the data, the > background, and the post-edge line. Note that the post-edge line is > U-saped, diverging from the data a bit at low energy and significantly > at high energy. Note also that the edge step is about 3.05. > > Now set the upper bound of the normalization range to 1700 and click > the red E plotting button. Now the post-edge line goes through the > data and the edge step is about 2.86. > > So what's going on? Well, the post-edge line is determined by > regressing a quadratic polynomial to the data in the user-specified > normalization range. When the upper bound was set to 400, the square > term in the polynomial was quite large because *that* was the > regression to the data over that short data range. When the upper > bound was set to 1700, the square term was a lot smaller, the > post-edge line was closer to linear and it was constrained by the > regression to follow the data over the entire data range. > > Setting the upper bound of the normalization range had the effect of > increasing the edge step by about 6%. Remember that the edge step is > the value of the post-edge line extrapolated back to E0 after the > pre-edge line is removed from the data. With the short energy range, > the edge step is too large and the chi(k) is attenuated. In the > subsequent fit, S02 will have to be similarly smaller to compensate. > In this case it was a 6% effect, but if the post-edge line is really > screwy, the attenuation could be much larger. > > So this was the long-winded way of repeating what Scott said -- plot > the post-edge line and make sure the regression was done such that the > post-edge line goes through the entire data in a way that seems > sensible. It is also, as Scott said, prudent to check the pre-edge > line as well. > > B > > > > -- > ********* PLEASE NOTE MY NEW PHONE, FAX, & ROOM NUMBERS ****************** > > Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu > Code 6134, Building 3, Room 405 > Naval Research Laboratory phone: (1) 202 767 2268 > Washington DC 20375, USA fax: (1) 202 767 4642 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.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 12, Issue 14 > *************************************** >

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choosing k-weight
by Peter Southon 20 Feb '04

20 Feb '04

Dear Ifeffiters, I'm wondering what principles you have to determine the appropriate k-weight to use for FTs. Until now I've used guidelines from a textbook by Teo, based on the Z of the backscattering atoms: Z > 57; kw = 1 57 > Z > 36; kw = 2 Z < 36; n = 3 Of course you can have different backscatterers around your absorber - I've got C, N and Pt! Are there any other rules you follow? Thanks very much in advance! Peter Peter Southon Post Doctoral Fellow School of Chemistry University of Sydney NSW 2006, Australia +61 2 9351 4425

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Re: [Ifeffit] choosing k-weight
by SCalvin100＠aol.com 20 Feb '04

20 Feb '04

Peter, Of course, the bottom line is that the k-weight shouldn't affect the values of the parameters Ifeffit finds. If it does, it's a sign that the parameters should not be trusted. Often, this happens when the k-range chosen to fit is inappropriate (extends up into a range where the data is dominated by noise, down into a range where the background is poorly chosen, or across a small edge due to a contaminant, for example). I always test my "final" fits at all three k-weights separately to make sure the values of the parameters stay fairly stable. --Scott Calvin Sarah Lawrence College

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RE: [Ifeffit] choosing k-weight
by Kelly, Shelly D. 20 Feb '04

20 Feb '04

> Dear Ifeffiters, > > I'm wondering what principles you have to determine the appropriate > k-weight to use for FTs. Until now I've used guidelines from > a textbook by > Teo, based on the Z of the backscattering atoms: > Z > 57; kw = 1 > 57 > Z > 36; kw = 2 > Z < 36; n = 3 > > Of course you can have different backscatterers around your > absorber - I've > got C, N and Pt! Are there any other rules you follow? > > Thanks very much in advance! > > Peter Hi Peter, I have found it very useful to use all three kweights, simultaneously. You can really cut down of the correlation between the different EXAFS parameters by doing so. This paper shows a model that was fit to the data with all three kweights. Geo. Cosmo Acta 66(22): pp 3855-3871, November 2002. I have been thinking about putting together an Artemis project file that shows how to do this. If there is interest, I would be willing. Shelly

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Re: IFEFFIT updater problem
by Matt Newville 19 Feb '04

19 Feb '04

Hi Jeff, On Wed, 18 Feb 2004, Jeffrey Catalano wrote: > > The IFEFFIT updater is behaving badly. Everytime I start an IFEFFIT group > program, it wants to download the same two updates. I've installed them > three times now (remembering to run the make bat thingy each time). Any > ideas if the problem is with my computer or with the updater? Other than > that everything works wondefully! Hmm, that seems weird. Here's what is supposed to happen with the updater (and I hope you mind me sending this on to the mailing list -- if the problem happens for you, it will probably happen for someone else, and the updater isn't very well documented), and a way that should be able to work around it -- you can skip to the end if you like ;). When the applications apt, artemis, athena, gifeffit, ifeffit, sixpack, and tkatoms run (from the batch files, desktop icon, or start menu), the updater is run before the main application is run. The updater reads two files: C:\Program Files\Ifeffit\updates\updater.ini C:\Program Files\Ifeffit\updates\updater.dat updater.dat holds the current 'local update level' on your machine, which is just a 3 digit number, like 003 or 005. updater.ini holds the time of the last "real check for updates" and how long to wait until the next update should be done. If the last real check was within the last 24hours, the updater stops right there. Actually, the time to wait until the next real check can be set longer with the 'Do not remind me again until' list in the main updater GUI. If it's past the time to do a "real check for updates", the updater fetches the current 'available update level' from the cars webpage: http://cars9.uchicago.edu/ifeffit/updates/update.dat, which currently reads '005'. If it can't reach this web page and read this file in 15seconds, the updater stops. If the 'local updater level' is equal to the 'available update level', you are up to date and the updater stops. If the 'local updater level' is less than the 'available update level', a GUI pops up, and you are told that there are update(s) to install, and asked if you'd like to install them. If you approve, the updates are downloaded one by one and installed. The update packages are all zip files, named as http://cars9.uchicago.edu/ifeffit/updates/ifup_XXX.zip for update level=XXX. The progress of the download and unpacking should be shown in the updater GUI. These updates are unpacked relative to the main Ifeffit directory, typically C:\Program Files\Ifeffit. Each of the updates includes, the file 'updates\updater.dat' to have the 'current update level'. So, if the update ifup_005.zip was installed, updates\updater.dat should say '005', and the updater shouldn't run again until I set the update level on the web page to 006. OK, that's what is supposed to happen. If that hasn't happened and updates\updater.dat does not say '005', a simple solution should be to edit it (notepad, whatever) to say 005 in the first line. I'd be interested to hear if other people are having this problem. Cheers, --Matt PS: a small problem can occur if the updater.exe program itself needs to be updated, as an executable program currently in use cannot be overwritten. So any new updater.exe is written to the 'updates' directory, and you are told to run make_bats.exe. Then make_bats.exe checks for an updater.exe in the updates directory and moves it to the main Ifeffit directory.

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Ifeffit updater
by Peter Southon 19 Feb '04

19 Feb '04

Hello, I'm a little confused about the role of the Ifeffit updater - does it cover just Ifeffit, or Athena/Artemis as well? It has updated my Ifeffit to v1.2.5 fine, but my version of Artemis is still 0.6.009, when Bruce's web page says that 0.6.010 was released last year. Do we have to update Athena/Artemis separately, and if so is there a way for PC users to do this without downloading the entire Ifeffit package again? Thanks, Peter Peter Southon Post Doctoral Fellow School of Chemistry University of Sydney NSW 2006, Australia +61 2 9351 4425

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finding stuff in the archives
by Bruce Ravel 19 Feb '04

19 Feb '04

Hi folks, A while back there was some discussion about indexing the archive of the mailing list. Still a good idea, but I wanted to suggest a user-land solution to the problem. It is possible to find stuff on the archive using Google. This shouldn't be a surprise -- I, for one, cannot imagine how I ever knew anything in the years B.G. (before Google). Try going to http://www.google.com/ and entering this as your search: site:millenia.cars.aps.anl.gov clamp This will return a hit for every entry in the archive that discusses spline clamps. In my last posting to the mailing list, I did this google search: site:millenia.cars.aps.anl.gov imaginary energy The "site:" directive tells google to restrict its search to pages that match that site. I learned about this trick from the book Google Hacks http://www.amazon.com/exec/obidos/ASIN/0596004478/qid=1077200261/sr=2-1/ ref=sr_2_1/002-8270889-0247203 HTH, B -- ********* PLEASE NOTE MY NEW PHONE, FAX, & ROOM NUMBERS ****************** Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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imaginary energy correction
by Stanislav Stoupin 19 Feb '04

19 Feb '04

Hello all, I would appreciate if somebody could explain the meaning of imaginary energy correction (Ei parameter). So far I have not found any description of the parameter. If anyone knows of any example on how to use it, please let me know. Stanislav

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Sourceforge problem
by Peter Southon 18 Feb '04

18 Feb '04

Hello again, I've been having problems using Sourceforge.net to download Ifeffit. I've mainly been trying to use the Flow Australian mirror, but none of them seem to be responding, returning an Error (110) "Connection timed out" message. Have other people been having this problem? (or it might be something funny at my end) Meanwhile I'll just use the cars sever. Cheers, Peter Peter Southon Post Doctoral Fellow School of Chemistry University of Sydney NSW 2006, Australia +61 2 9351 4425

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THANKS AGAIN
by doug pease 16 Feb '04

16 Feb '04

Thanks again to Matt for fixing the graphical screen problem. To Matt and Bruce.....this is great!! Cheers, Doug Pease

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Re: merging
by dmc＠pdx.edu 12 Feb '04

12 Feb '04

Bruce, I succeeded in merging the k-plots of several files in Athena, but failed at opening the data and graphing it in Artemis for fitting purposes. Is this merging function purely for use in Athena? You'd made it sound like I could use that data for fitting. If it is possible to export the merge to Artemis for a fit, let me know how. Thanks, Dan

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FT transform
by Li Dangdang 10 Feb '04

10 Feb '04

Hi, i wonder if there is anyone to tell me what is the advantage of using real and imaginary part of transform in data and fit, compared with magnitude plot. Best, DD _________________________________________________________________ 与联机的朋友进行交流，请使用 MSN Messenger: http://messenger.msn.com/cn

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RE: [Ifeffit] Ifeffit 1.2.5a for Windows
by SCHLEGEL Michel 177447 10 Feb '04

10 Feb '04

Hello, Whatever I observed two days ago didn't repeat itself yesterdy night - I must have mixed uninstall and install sequences. Sorry for the false alarm! Anyhow, by removing all of Ifeffit 1.2.5 by Windows uninstall - and the remaining fold by 'hand' - I could install a clean, working Ifeffit 1.2.4 environment. I then un-installled everything again, and I installed Ifeffit 1.2.5a and Ifeffit updater on W2K. Ifeffit 1.2.5a apparently loaded the datafile and printed the data in the plotting window. Thanks, Matt and Bruce! Best regards, Michel Schlegel > At 12:58 PM 2/9/2004 -0500, you wrote: > >On Monday 09 February 2004 12:18 pm, Matt Newville wrote: > >> OK, ifeffit-1.2.5a.exe is available on sourceforge and the main > >> Ifeffit page. This seems to fix the plotting problem -- it worked > >> on the 5 WinXP machines I tried.

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Ifeffit 1.2.5a for Windows
by Matt Newville 09 Feb '04

09 Feb '04

Hi Everyone, OK, ifeffit-1.2.5a.exe is available on sourceforge and the main Ifeffit page. This seems to fix the plotting problem -- it worked on the 5 WinXP machines I tried. An 'update' was also posted (we're now at update #5) that will fix the problem (in the next day or so, depending on when you last ran athena or other Ifeffit applications). If you've installed ifeffit-1.2.5.exe and can't wait that long, you can apply the update by hand by downloading http://cars9.uchicago.edu/ifeffit/updates/ifup_005.zip and unzipping this (following the directory structure!) in the main Ifeffit directory (C:\Program Files\Ifeffit or C:\Ifeffit). If you haven't installed the broken ifeffit-1.2.5, please don't use this shortcut, as this update is not a complete update from 1.2.4!! Sorry for the problem, and thanks to Doug, Scott, and Michel for the reports! --Matt

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RE: [Ifeffit] Trying to get started
by SCHLEGEL Michel 177447 09 Feb '04

09 Feb '04

Hello, > I suspect that something else must be going on for Michel. I've > seen Ifeffit 1.2.4 plus Updater 1.1 work well on many Windows > machines. I haven't heard otherwise until this report. I'll try another bunch of tests tonight (fortunately -if might say so- it is my home computer that got into severe trouble), and keep a complete reccord of messages,etc... (just mentioning that: could it be updater behavior could be altered upon interaction with a firewall?) I downloaded the versions from sourceforge.net, but there is absolutely no reason to believe that these versions are any different from the ones posted at Chicago. So: don't worry for me, just wait tomorrow for more news. Best regards, Michel Schlegel

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Trying to get started
by doug pease 09 Feb '04

09 Feb '04

Hello All, I am trying to get started using Athena/Artemis. But I have the following problem. My computer is nearly brand new, uses XP and I now have 384 MB of RAM to go along with only 2.71 out of 35.54 GB used on the hard drive. But after I import data into Athena, and give the go ahead, the graphic screen just comes up and hangs up blank. It does NOT graph the data. If I try this on my lab computer that uses 98 there is no such problem.....the graphic screen works well. (There I get the well known "out of parameter space" error if I try to get much further. I would prefer to use my home computer, but will also try to fix up the old lab computer to work as recommended.) I am suspicious that this problem of the graphic screen hanging up with the XP computer might have something to do with my new computer having a liquid crystal display monitor???? Any ideas?? Sincerely, Doug Pease

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RE: [Ifeffit] Trying to get started
by SCHLEGEL Michel 177447 09 Feb '04

09 Feb '04

Doug, Scott, > This may be a brand new bug in the Ifeffit 1.2.5 download. > I am also using XP, and it was working fine under 1.2.4. > I downloaded 1.2.5, and when I try to import any data > (even the example files that come with the package) into > either Artemis or Athena, they crash when they try to display > on the graphics screen. To be specific, I can see the data > get read in, but when it gets to the stage of graphing the > data, the main Artemis or Athena screen vanishes, the program > icons go away from the task bar, and the graphics screen remains, > but it is blank. The very same thing happened to me on a Windows 2000 PC. I tried to remove and reinstall completely Ifeffit 1.2.5, but it didn't work. Then I removed Ifeffit 1.2.5 (including erasing the folders by hand once the 'uninstall' software was run), and installed Ifeffit 1.2.4: same trouble. And Ifeffit 1.2.2: bis repetita non placent. Finally, I had to dig out an old Ifeffit 1.0075 version (sigh...) Also, these problems appeared after I once ran the Ifeffit Updater 1.0. I wonder if there is any communication problem between the updater and the Ifeffit package, or if the new Ifeffit packages are writing files that can be neither removed upon uninstall, nor overwritten on re-installation. Best regards, Michel Schlegel

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Re: [Ifeffit] Trying to get started
by SCalvin100＠aol.com 08 Feb '04

08 Feb '04

Hi Doug, This may be a brand new bug in the Ifeffit 1.2.5 download. I am also using XP, and it was working fine under 1.2.4. I downloaded 1.2.5, and when I try to import any data (even the example files that come with the package) into either Artemis or Athena, they crash when they try to display on the graphics screen. To be specific, I can see the data get read in, but when it gets to the stage of graphing the data, the main Artemis or Athena screen vanishes, the program icons go away from the task bar, and the graphics screen remains, but it is blank. I had not yet determined for sure that this was the fault of the new version...I was going to try some things like redownloading it, and checking to see if 1.2.4 still runs, but if you're seeing this too it may be a problem. --Scott Calvin Sarah Lawrence College

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an input data question of Athena
by hsnuboy 05 Feb '04

05 Feb '04

Dear IFEFFIT folks, Hello, I've been on the mailing list for a long time. It's really helpful for the advice from every expert. I have a problem about data input into Athena. When I want to input my experimental data, Athena replied the cord said that: ############################################################ Use of uninitialized value in subtraction (-) at athena line 2828, <F> line 1. Tk::Error: wrong # args: should be ".frame3.frame.canvas bbox tagOrId ?tagOrId .. ...?" at Tk.pm line 228, <F> line 1. Tk callback for .frame3.frame.canvas [\&main::read_file,0] (menu invoke) ############################################################ and I caanot input my data in to Athena. Is there anyone happens to know this problem? Thank you! Good day Yu-Chuan Lin

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W-O ss
by Tamas Varga 05 Feb '04

05 Feb '04

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Ifeffit 1.2.5
by Matt Newville 05 Feb '04

05 Feb '04

Hi Everyone, I've just posted Ifeffit 1.2.5 on the Ifeffit web pages and to Sourceforge.net. Source code, full windows installer, and Mac OS 10.3 installer are available. The automatic update for windows should be posted in the next couple of days. There are several bug fixes / improvements in the base Ifeffit library. Very briefly, the changes are: - improved feff path lists - fixed problems with spline() clamps - fixed problems with restraints in feffit(), - chi_noise() now estimates 'kmax_suggest', approximately the k-value above which the data is dominated by noise. - added random() command to generate arrays of random numbers. - screen messages for autobk/feffit/feff6 are now sent to a *.run file, and any errors cause a *.err file to be written. On Windows and Mac, the 'choose an input file' wrapper for these programs warn if an error happened, and offer to show you the *.run file. A more complete list of changes is below. The Windows installer contains (what I believe are) the latest versions of Athena, Artemis, and SixPack. The Mac version includes the latest versions of Athena and Artemis. Let me know if you have any questions or problems, --Matt * Version 1.2.5: bug fixes, improved feff path lists, fixed problems with spline() clamps, restraints in feffit(), altered screen messages for autobk/feffit/feff6, and added random() command to generate arrays of random numbers. - path lists for feffit(), ff2chi(), erase(), and show() can now range over undefined paths, so that feffit(1-100,...) will use all *currently defined* paths between 1 and 100 (inclusive), even if only paths 2, 8, and 55 are defined. Here are some related changes: o path indices are strictly checked to be in the range 1..9999. o since the maximum path index is 9999, the list '1-9999' means 'all defined paths'. This can be abbreviated as 'all', as in: ff2chi(all,group=ff) which will sum all curently defined paths. o erase(@paths) and erase(@path=all) are now equivalent, both erasing all defined paths. o when erasing a path, the feff data associated with a path will be freed (if it's not in use by another path) so that new feff paths can be used. - added random() command, to generate an array of random numbers, using uniform, gaussian, or normal distributions. syntax is: random(output=my.random, npts=200, dist=normal, sigma=2.) where sigma will be (approximately) the standard deviation of the normal and gaussian distributions, or the scale of the uniform distribution. Sigma is 1 unless explicitly set. You can optionally reset the seed of the random number generator with the seed keyword. The gaussian and normal distribution appear very similar, and can both be used to simulate noise in data. - chi_noise() now generates 'kmax_suggest', an estimate of the maximum usable k-value for the data, based on the estimated noise in the data. In early tests, this appears to be a reasonable estimate for 'noisy data', and a bit pessimistic for clean data. Please use view this value as a guide. - clamps in spline() now try to bring chi() to zero at kmax/emax and kmin/emin instead af last and first data point. - an error in feffit() for how multiple restraints were applied has been fixed. multiple restraints can now be applied and mixed freely with multiple k-weights and multiple data sets. - improved screen messages printed by autobk/feffit/feff6: o replaced all print* statements with 'call echo()' o messages 'echo'ed to the screen are now 'tee'd to the run files autobk/feffit/feff6.run o replace all 'stop' statements with a 'call echo()' and the creation of an error file autobk/feffit/feff6.err. If this file exists after a run of autobk/feffit/feff6, then an error did occur; after successful runs, the error file will not exist.

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combining marked groups
by dmc＠pdx.edu 04 Feb '04

04 Feb '04

Ifeffit Dudes, I've tried to plot several groups together in Athena and then saved them together under "Save Marked Groups---chi(k)." It seems to work fine, but then when I try to open it up in Artemis I can't do anything. If I try to graph something, it closes. I can't do a fit b/c there are no parameters. My question is this: how can I average and then fit several data files? Thanks, Dan

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the exact edge position
by gabriel rosenblum 02 Feb '04

02 Feb '04

Hi I would like to know what is the exact way to find the edge position of a sample, and I wonder If anyone can help. Currently, I analyze few samples with minor changes, and I suspect those changes might affect edge shifts. The different samples are absolutely aligned, and the next step is to find the edge position of each, and compare the shifts with respect to the reference. When using ATHENA, a circle appears approximately where the edge should be, whereas a different result for the edge position appears when analyzing with UWEXAFS package � by viewing the maximum point of the first derivative of mu(E). I would also like to know, what is the correct definition of the edge position. Thanks. Gabi. __________________________________ Do you Yahoo!? Yahoo! SiteBuilder - Free web site building tool. Try it! http://webhosting.yahoo.com/ps/sb/

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Spine Clamps and Some Fit Results
by dmc＠pdx.edu 29 Jan '04

29 Jan '04

Dear Panel of Feffit Experts, I have two questions for you, with several parts. I am looking at Lithium Cobalt Oxide annealed at 200 C. (1) In Athena what exactly do the varying levels of spine clamps mean? When do I need to use them? I've been ignoring them up to now, but I think that it might help my resulting fit, which brings me to my second part. (2) By looking at my results is there any advice you can give me? Do my reduced chi-squared, R-factor and correlated variables look good? I know that the R-Factor should be below 0.05, but what about red chi-squared (depends on the material)? Also, I am concerened that my amp (SO^2) should be closer to 1. I am using the einstien model and e01 refers to the farther 3 of my 4 paths. What else should I consider? Thanks, Dan Carter Hunter College Results: Independent points = 11.225585938 Number of variables = 5.000000000 Chi-square = 66.894398861 Reduced Chi-square = 10.745076774 R-factor = 0.040027549 Measurement uncertainty (k) = 0.002990761 Measurement uncertainty (R) = 0.069932022 Number of data sets = 1.000000000 Guess parameters +/- uncertainties: e0 = -3.9151859 +/- 2.3534572 delr = -0.0189516 +/- 0.0134287 ampg = 0.9492922 +/- 0.0001603 e01 = -9.3741702 +/- 2.5615506 theta = 415.2229263 +/- 89.8481275 Restraints: amp = 0.7077880 Set parameters: ampt = 0.9500000 scale = 1000.0000000 temp = 300.0000000 Correlations between variables: ampg and theta --> -0.9015 delr and e01 --> 0.8551 e0 and delr --> 0.7809 e0 and e01 --> 0.6858 All other correlations are below 0.25

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Re: ifeffit list index
by Peter Southon 28 Jan '04

28 Jan '04

> Date: Mon, 26 Jan 2004 17:02:24 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > > Could this FAQ sufficiently fill the role you're thinking of? Not precisely what I had in mind, its better. Would it be possible to add links from the faq to threads in the archived mailing list? This way somone (anyone) can add important mailing list discussions to the faq without re-typing a whole bunch of stuff. Peter ------------------------------------------------- This mail sent through IMP: www-mail.usyd.edu.au

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ifeffit list index
by Peter Southon 26 Jan '04

26 Jan '04

> > And while I'm about it ... it occurred to me that these questions above > > could well have been asked before, but as a newcomer to this list it is > > quite difficult to trawl through the archives to find relevant answers. Is > > there any possibility and/or interest in some kind of index of these > > discussions? > > Yay! Excellent suggestion. In fact, in one of my recent rants about > all the ways that people could contribute to the ifeffit family > without actually writing code for ifeffit, athena, or artemis, I > mentioned precisely this. > > I have been with the ifeffit list from the beginning and I have many > times wished their were an index. > > So... any takers? Here's a place to start: http://www.htdig.org/ Matt, Bruce et al. A search-generated index (or search function for the archive pages such as htdig) would indeed be comprehensive, useful, and easy(ish) to impliment. However, what I originally had in mind was a human-collated index (more like a 'contents page'), which might make it easier for people to find related groups of contributions - although more time-consuming to put together. Perhaps it would be useful to have both types (the former would certainly help in compiling the latter). What do y'all think? -- Peter Southon Research Fellow School of Chemistry University of Sydney Australia ------------------------------------------------- This mail sent through IMP: www-mail.usyd.edu.au

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A few questions...
by Peter Southon 23 Jan '04

23 Jan '04

Hello all, Just a couple of questions for Bruce. Artemis: I've tried using the "Sum of paths" feature, which I assume is the equivalent of ifeffit's ff2chi command. For some reason it doesn't work if no data file has been opened, even though the operation does not refer to any data. Its easy to work around, but perhaps something to be fixed? Atoms: Has there been any thought of allowing Atoms to open up standard crystallographic data files, even CIF files? (I know CIF can be quite complicated) Some crystallographer colleagues are hand-typing quite a few structures from cif files into Atoms, and I suspect many others might do the same. Alternately, is there a friendly programmer out there who can write a script to extract the relevant details out of cif and write an atoms input file? And while I'm about it ... it occurred to me that these questions above could well have been asked before, but as a newcomer to this list it is quite difficult to trawl through the archives to find relevant answers. Is there any possibility and/or interest in some kind of index of these discussions? Peter

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Re: [Ifeffit] Spectra for ions?
by k-kupiecki＠northwestern.edu 22 Jan '04

22 Jan '04

Thanks, My understanding is that he has X-ray data where he went through both the MnL2 and MnL3 edges... (to me it looks kinda like XPS data as opposed to EXAFS spectra)... he wants to simulate what it should look like from Mn of different valences (Mn+2, Mn+3, Mn+4, etc.) so that he can try to determine a ratio within his sample.... if that makes sense. It is a very different use for FEFF than what I'm used to but I'm trying to help him out. When we pulled up his data in Athena it looked very weird since it looked like Athena was expecting it to be over a range of energies applicable for EXAFS. thanks for the input! -Kristine ==============Original message text=============== On Thu, 22 Jan 2004 3:48:54 pm CST Bruce Ravel wrote: On Thursday 22 January 2004 04:28 pm, k-kupiecki(a)northwestern.edu wrote: > We were also trying to figure out a way to remove the background from his > experimental absorption spectra -- can Athena do this (or does Athena > only work on EXAFS spectra)? If not, does anyone do this type of thing > and have suggestions? I'm a little confused. Could you be more explicit about what kind of data you are talking about? In general, though, if the problem of removing background from data can be expressed in the terms of the autobk algorithm, that is removing the low frequency Fouirer components and leaving the high frequency ones, then probably Athena will handle is ok. You could always just read the data in and see what happens. ;-) B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/ ===========End of original message text===========

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Spectra for ions?
by k-kupiecki＠northwestern.edu 22 Jan '04

22 Jan '04

Hi , I'm trying to help a collegue who would like to use FEFF to simulate X-ray absorption spectra for a single ion (i.e. Mn+2, Mn+3, Mn+4...) through the Mn L3/L2 edge. Since this is quite different from using FEFF for EXAFS like I'm used to... I could really use some help in figuring out how to accomplish this. We were also trying to figure out a way to remove the background from his experimental absorption spectra -- can Athena do this (or does Athena only work on EXAFS spectra)? If not, does anyone do this type of thing and have suggestions? Thanks!!! Sincerely, Kristine Witkowski Northwestern University

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Re: Artemis question
by Bruce Ravel 22 Jan '04

22 Jan '04

On Wednesday 21 January 2004 12:22 pm, Daniel Carter wrote: > Dear Bruce -- > > I've read as much material as I can find and I can't figure out how > to use the restrain parameter in the Guess, Set, Def parameters window in > Artemis. > > Say I want to limit Amp between 0.7 to 1.0, how do I do it? > Do I use restrain or def and then what to I enter in the "Math Expressions > field." I really need to find more info on what can be entered in math > expr. field. > > Thanks, Dan Carter > Hunter College NY, NY Dan, I trust you won't mind if I answer your question on the Ifeffit mailing list. That way others can see the question and you might hear words of wisdom from some of the gurus who hang out on the list. As to what can be entered in the math expression field, well -- just that. Any valid math expression (which can be as simple as a number or a complex combination of functions and infix binary operators) goes in there. If you "def" a parameter to be a number (e.g. def foo=5), that is the same as setting it to a number (e.g. set foo=5).. If you def a parameter to be a set parameter, i.e. set a = 5 def b = a that will, in effect, be the same as setting both a and b to 5, although deffing parameters in this way can often be a pleasant convenience at the user interface level. Things get more interesting when you start using more extensive math expressions. Take this, for example: guess a = 0 def b = abs(a) a will then float in the fit and may be positive or may be negative. b will always be positive, but its value will depend on where a ends up as a floating variable. Another example. Consider a mixed first shell with 6 atoms. Further suppose that about half of them are of atom X and the rest are atom Y. You might float an s02 variable and then use a weighting parameter to adjust the relative amounts of atoms X and Y. guess amp = 0.9 # this is our s02 parameter guess frac = 0.5 def amp_x = amp * frac def amp_y = amp * (1-frac) You would then use amp_x and amp_y as the s02 path parameters when you go define paths. In the fit, both the s02 and the mixing fraction would be determined. Alright.... that gives you some sense of the kinds of math expressions you can use. Binary operators (+ - * / ^ for addition, subtraction, multiplication, division, and exponentiation) are all available. Many functions (such as abs(), exp(), cos(), and so on) are also available. See the Ifeffit manual on Matt's web site for the full list of functions. So, finally, I am going start answering your question about getting an s02 value to come out between 0.7 and 1.0. There are two ways, constraints and restraints. You can constrain (i.e. force) that parameter to be between those values. To do this you can use the standard min/max idiom. guess a = 0.9 def b = min( max(0.7, a), 1.0 ) Deconstruct that idiom by working from the inside out. The "max(0.7, a)" part forces b to be no smaller than 0.7. If a drifts below 0.7, b will then be pegged at 0.7. The "min()" part does the same thing on the other side. If a is above 0.7, then b will equal a. But if a drifts above 1.0, then b will equal 1.0. Using a constraint is fairly simple. A bit more complicated is the use of a restraint. I trust that Matt or Scott will help me out if I mis-state anything at this point. The logic of a restraint is a bit different than a constraint. With a restraint, you want to penalize the fit if the value of the parameter drifts too far away from some acceptable value. So we will set the restraint up in this way: guess amp_guess = 0.85 set amp_target = 0.85 set scale = 100 restrain amp = abs(amp_guess - amp_target) * scale So, what does this all mean? Well, amp_guess is the floating parameter which will, well, float during the fit. amp_target is the value that you think the amplitude should be. I chose the midpoint of your range for this example. Before I explain scale and the actual restraint, let's talk about how Matt implemented restraints in Ifeffit. Ifeffit decides on its set of best-fit values by minimizing a statistical metric called chi-square. This is essentially the sum of the difference of squares between the data and the theory evaluated only over the fitting range and normalized in a way that considers the approximate amount of information left unused in the fit. The best-fit values are those that minimize chi-square. When you use a restraint, you add one more term to the quantity that is minimized during the fit. That is, the *sum* of chi-square and all of your restraints are minimized. Thus the restraint offers an incentive to the fit to meet the criteria of the restraint (or, equivalently, a penalty for not meeting the criteria), without forcing it to do so. Probably, the sum of chi-square and the restraints will be minimized when the constraint is minimized, but it is allowed for the guess parameter upon which the restraint depends to drift away from the restraining condition so long as the *sum* of chi-square and the restraint is minimized. OK? So, in the math expressions above, I have made a restraint that gives a penalty when the value of amp_guess drifts away from amp_target in either direction. The scale parameter is chosen to adjust the importance of the restraint. Since scale is a multiplicative parameter, the restraint will be more important (in the context of minimizing the sum of chi-square and the restraint) if scale is larger and the restraint will be less important if scale is smaller. How big should scale be? Well that depends on how big chi-square is for your fits and how strong of a restraint you actually want. Basically the scale parameter lets you fine tune the importance of the restraint. A word of caution. Restraints can be dangerous. Here is a quiz: Why is this definition of the restraint a bad idea? set scale = -100 restrain amp = abs(amp_guess - amp_target) * scale Finally, I never actually told you how to set up a restraint that offers no penalty if the s02 is between 0.7 and 1.0 but to start applying a penalty if it drifts out of that range. I'm leaving that as an exercise for the reader. I am doing so largely because I can't think of the answer off the top of my head. ;-) Hope that helps and don't hesitate to ask more questions on the mailing list in the future. B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Re: Another Artemis question
by Bruce Ravel 21 Jan '04

21 Jan '04

On Wednesday 21 January 2004 01:22 pm, Daniel Carter wrote: > How do I constrain the ss (sigma^2) parameter to the Debye Model? The > Einstein Model? Dan, Let me be a little more explicit this time. Please go to the web site for the ifeffit mailing list http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit/ and register yourself. Then ask these questions on the mailing list rather than of me privately. There are many good reasons to do so. One is that you get to hear from other voices besides mine (although, if you find my prose irresistable for some strange reason, I do respond regularly to questions on the list). Another is that if you ask on a day when I am on travel (which is often) I may not respond for quite some time. Finally, your question will probably be of interest to someone else, as well. OK, so now that I have vented my spleen, on to your question. The Debye and Einstein models work very similarly in Ifeffit. guess theta = 350 set temperature = 150 # or whatever temperature in Kelvins you # measured at then, later on, in the path definitions, do sigma2 debye(temperature, theta) or sigma2 eins(temperature, theta) Artemis will tell ifeffit which feffNNNN.dat file corresponds to this path, so that the geometric components of the Debye and Einstein models are properly determined from the feffNNNN.dat file. If you do this for two or more paths, then theta is the variable and sigma^2 is computed for multiple paths from that single variable. These two models are neither interchangable nor always appropriate. You should read what the Feff and Ifeffit manuals have to say about them. Some other good references are Ania Poirakova's thesis and PRB, 20:12 (1979) pp. 4908--4911. B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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fitting with lots of variables
by k-kupiecki＠northwestern.edu 21 Jan '04

21 Jan '04

Hi, Just a quick question... Currently I'm fitting experimental spectra to feff results from two different atomic configurations to try and figure out which scenerio is a better fit and what the ultimate atom positions are.... In doing this I'm already fitting for different sigma^2 for each path (since I'm not dealing with a monoatomic system).... Now I think I would like to fit for each path's individual DelR (....previously I'd been fitting with eta*reff for each but I'm expecting the displacement about the core atom to be quite different than further away from it).... My problem is... I don't have enough independent points to accomodate all the variables given the paths included when fitting over a specific R range. Currently I figure I have at least 2 options: 1)(Assuming I'm already using the largest suitable k-range) -- Increase the r-range for the fit (i.e. if fitting the single scattering paths to 4 Ang requires 18 variables but I only have 15 independent points with r-range 1-4... perhaps increase the r-range 1-4.5 (18 ind. points in this case) or 1-5 (20 ind. points in this case) while still including the paths less than 4Ang in the fit. 2) Lump some of the paths' DelRs into expressions (i.e. having DelRs = eta1*reff, or eta2*reff, or eta3*reff etc for groupings of paths dependent upon distance from core atom). Any suggestions about these ideas, or any other ideas-- I greatly appreciate the input! Thanks a ton! -Kristine

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Debye-Waller factors for MS paths
by Peter Southon 14 Jan '04

14 Jan '04

Dear everyone, One of the features of constructing models with Ifeffit is that we are forced to think long and hard about the parameters to use for each path. In particular I have had a great deal of difficulty in deciding how to approach the Debye-Waller factors for with multiple scattering (MS) paths. The ideal approach is to define the D-W factors for the MS paths in terms of the factors for the single scattering paths. That way you add no further variables to the model. But if you think about it you will realise that you cannot simply add all the relevant SS factors up to get a sum for your MS path - it all depends on the geometry, the direction of vibration, correlation of vibrations, etc. Its all a bit tricky for those of us dealing with intense MS paths. So what I am asking is, does anyone know of a general method or approach to define the Debye-Waller factors for MS paths (in terms of SS paths or otherwise)? How do all you Ifeffiters deal with the problem? I've found a few papers that discuss it (listed below) but they generally assume that all vibrations are uncorrelated, which is seldom a realistic situation in continuous solids. Munoz-Paez, A. (2000). Inorganic Chemistry 39(17): 3784-3790. Sakane, H. (1998). Journal of the American Chemical Society 120(40): 10397-10401. Haskel, D. (1998). PhD thesis, University of Washington. (appendix) http://www.aps.anl.gov/xfd/people/haskel/PS/thesis.ps Is there anything out there that I've missed? I'd be particularly interested in anything relating to continuous solids or correlated vibrations. Comments/questions/pearls of wisdom very welcome. Peter Peter Southon Research Fellow - School of Chemistry University of Sydney, NSW 2006, Australia +61 2 9351 4425

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Re: Ifeffit Digest, Vol 11, Issue 5
by Grant Bunker 14 Jan '04

14 Jan '04

Hello, folks - In regard to Peter's question regarding multiple scattering DWFs: Matt was correct that there have been two approaches (to my knowledge) that attempt to directly address the problem: Poiarkova and Rehr's approach, and our approach. There are pros and cons to each. We (Nick Dimakis and I) have focussed on coordination complexes of metals with amino acid and similar ligands to directly address metalloproteins. The approach probably would work on other systems as well. Our method works like this: we calculate using DFT the normal modes (vibrational eigenvectors and eigenvaluesof model complexes as a function of interatomic distance and bond angles (as needed). We started this about ten years ago, and initially tried force constant models and various approximate quantum mechanical methods but found them inadequate. DFT level give sufficient accuracy and speed. Fortunately computers are fast and cheap nowadays. We have written a programs that take the eigenvalues and eigenvectors and the feff output and generates MS DWFs for each path. We have found that a "group fitting" approach works well, i.e. neglecting the inter-group multiple scattering to a first approximation. It has worked well in the cases we've tried. Since it isn't really practical to expect people to do these DFT calculations themselves (it's difficult to get convergence in many cases, it's easy to get trapped in a local minimum, and the minimization algorithms in the commercial codes are fairly antiquated), we have tried and succeeded in parameterizing the DWF for each MS path as a function of distance (and temperature). In almost all cases they are easily parameterized with polynomials as a function of both distance and temperature. So far we have done this with Zn coordinated to cysteine, histidine, and carboxylate ligands (e.g. glu), and also Cu(I) and Cu(II). We are working on Fe, Mn and other metal-ligand complexes as well, depending on funding. Hope that helps. Grant On Wed, 14 Jan 2004 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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. Spline clamps (SCalvin100(a)aol.com) > 2. Re: Spline clamps (Bruce Ravel) > 3. Re: Spline clamps (Matt Newville) > 4. Debye-Waller factors for MS paths (Peter Southon) > 5. RE: Debye-Waller factors for MS paths (Kelly, Shelly D.) > 6. Re: Debye-Waller factors for MS paths (Bruce Ravel) > 7. Re: Debye-Waller factors for MS paths (Matt Newville) > 8. linux: wouldn't it be cool... (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 13 Jan 2004 15:41:47 EST > From: SCalvin100(a)aol.com > Subject: [Ifeffit] Spline clamps > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: <1cf.17c88a73.2d35b20b(a)aol.com> > Content-Type: text/plain; charset="us-ascii" > > Hi all, > > Happy New Year to all! I've been busy pushing the new versions of Artemis and > Ifeffit pretty hard (3-edge fits, over 100 paths, also over 100 guess,def,set > parameters) and they seem to be behaving pretty nicely. There are certainly > some advantages and some disadvantages to this compared to the old FEFFIT > package; one major advantage is this will certainly reduced the learning curve for > new undergraduates in my group. > > I am posting now because I am not sure I understand the behavior of the > spline clamps in Ifeffit. When I set a top end to the spline range that is below > the top of the data range, the high spline clamp has very little, if any, > effect. (As a simple example, if I take the "clamp.prj" project that comes with > Athena and set all of the spline ranges to top out at 400 eV, all four backgrounds > look the same.) Is this what should be happening, or is this a bug? > > In case this is a bug, here's the version information: > > Athena 0.8.024 and ifeffit 1.2.4 running on Windows XP. > > I'll also be glad to send a project file to Bruce or Matt if they wish, > although it would just be the clamp.prj file with the top of the spline range > changed... > > --Scott >

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linux: wouldn't it be cool...
by Bruce Ravel 14 Jan '04

14 Jan '04

Hi, I was just thinking that it would be nice to be able to install ifeffit and friends into either the KDE or GNOME menus. For example, one could imagine installing athena and artemis by doing perl Makefile.PL make make install make install-kde or make install-gnome where the last step makes the menu entries for the codes. Do any of the linux hacks out there know how this is done (at the level of a script -- I know how to do it by hand)? B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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RE: [Ifeffit] Debye-Waller factors for MS paths
by Kelly, Shelly D. 14 Jan '04

14 Jan '04

Hi Peter, Please see below: > > Dear everyone, > > One of the features of constructing models with Ifeffit is > that we are > forced to think long and hard about the parameters to use for > each path. In > particular I have had a great deal of difficulty in deciding how to > approach the Debye-Waller factors for with multiple > scattering (MS) paths. > > The ideal approach is to define the D-W factors for the MS > paths in terms > of the factors for the single scattering paths. That way you > add no further > variables to the model. But if you think about it you will > realise that you > cannot simply add all the relevant SS factors up to get a sum > for your MS > path - it all depends on the geometry, the direction of vibration, > correlation of vibrations, etc. Its all a bit tricky for those of us > dealing with intense MS paths. > > So what I am asking is, does anyone know of a general method > or approach to > define the Debye-Waller factors for MS paths (in terms of SS paths or > otherwise)? How do all you Ifeffiters deal with the problem? > I've found a > few papers that discuss it (listed below) but they generally > assume that > all vibrations are uncorrelated, which is seldom a realistic > situation in > continuous solids. > > Munoz-Paez, A. (2000). Inorganic Chemistry 39(17): 3784-3790. > Sakane, H. (1998). Journal of the American Chemical Society 120(40): > 10397-10401. > Haskel, D. (1998). PhD thesis, University of Washington. (appendix) > http://www.aps.anl.gov/xfd/people/haskel/PS/thesis.ps > > Is there anything out there that I've missed? I'd be particularly > interested in anything relating to continuous solids or correlated > vibrations. Comments/questions/pearls of wisdom very welcome. > > Peter > > > Peter Southon > Research Fellow - School of Chemistry > University of Sydney, NSW 2006, Australia > +61 2 9351 4425 > There are a couple of ideas that I have found that work pretty well for determining sigma2 values for a lot of scattering paths. Idea 1: Try to use a correlated debye model or the eins model. You can have more than one debye/eins temperature depending on the atom types and path lengths. Idea 2: Group paths that are similar in distance and atom types and set their sigma2 values to the same value, including the M.S. paths. -use the abs function in defining a value for sigma2 to force it to be positive. sigma2 path1 abs(sig) guess sig 0.010 Idea 3: Usually, the triangle paths that have a really large degeneracy end up with their own sigma2 value. Most models can be close to working without these paths, and then added them at the end to clean up the fit. Idea 4: Linear paths can be quantified in terms of the sigma2 values of the single scatting paths that contain the end atoms. Another paper that talks about this is: E A Hudson, J J Rehr and J J Bucher. "Multiple-scattering calculations of the uranium L3-edge X-ray-absorption near-edge structure." Phys. Rev. B 52(19): pp 13815-3826, 1995. -For a forward linear path A-B-C, sigma2(A-B-C-A)=sigma2(A-B-C-B-A)=sigma2(A-C-A) -For a backward scattering linear path B1-A-B2, and if A is a lot heavier than B then Sigma2(A-B1-A-B2-A)~sigma2(A-B1-B2-A)~2xsigma2(A-B), and sigma2(A-B1-A-B1-A)=4xsigma2(A-B) (John Rehr and I had a previous discussion about this with the subject "relation between DW factors in uranyls") Golden Rule: You have to try A LOT of different models, always try to start with the simplest model and make it more complex as the data requires. For example: Start with a eins model and use only one eins temp. See where the model works and were it fails. In the regions that it fails add another eins temp...and so on. Shelly Kelly

2 1

Spline clamps
by SCalvin100＠aol.com 13 Jan '04

13 Jan '04

Hi all, Happy New Year to all! I've been busy pushing the new versions of Artemis and Ifeffit pretty hard (3-edge fits, over 100 paths, also over 100 guess,def,set parameters) and they seem to be behaving pretty nicely. There are certainly some advantages and some disadvantages to this compared to the old FEFFIT package; one major advantage is this will certainly reduced the learning curve for new undergraduates in my group. I am posting now because I am not sure I understand the behavior of the spline clamps in Ifeffit. When I set a top end to the spline range that is below the top of the data range, the high spline clamp has very little, if any, effect. (As a simple example, if I take the "clamp.prj" project that comes with Athena and set all of the spline ranges to top out at 400 eV, all four backgrounds look the same.) Is this what should be happening, or is this a bug? In case this is a bug, here's the version information: Athena 0.8.024 and ifeffit 1.2.4 running on Windows XP. I'll also be glad to send a project file to Bruce or Matt if they wish, although it would just be the clamp.prj file with the top of the spline range changed... --Scott

3 2

Feff Compatability
by Vivek S. Murthi 12 Jan '04

12 Jan '04

Hi Matt/bruce I would like to know if it is possible to run the Feff program on a Unix system. Right now I am running it on a PC which takes a long time to run. If it is possible, is there anything else I would need for Feff to run other than the executable and maybe the DOS compiler. Thanks vivek Vivek S. Murthi Graduate Research Assistant 419 Egan Research Center Northeastern Univeristy Boston, MA 02115 Phone: 617-373-8949

2 1

fitting questions
by k-kupiecki＠northwestern.edu 07 Jan '04

07 Jan '04

Hi, Just wondering if anyone out there can help answer a few questions I have.... I've been using Ifeffit/Artemis to try and fit to some experimental spectra.... and in trying to determine the best fitting parameters (k-range, r-range etc.)... I've come across a few things I'm not quite clear on..... (1) I was wondering (this might be a silly question) whether it was considered inappropriate to fit over a range larger than your spectra? (i.e. k-range of fit set to 2-15 when in actuality the spectra data only goes to ~12.5?) (2) I don't quite understand the following the significance of the following statement: These are not yet computed quite right in all situations... Chi-square for this data set = 9.01156 R-factor for this data set = 0.01651 When previously in the results the Chi-square and R-factor were given as: Independent points = 11.272460938 Number of variables = 11.000000000 Chi-square = 4.505779601 Reduced Chi-square = 16.537341618 R-factor = 0.016508545 Measurement uncertainty (k) = 0.007252615 Measurement uncertainty (R) = 0.091026879 Number of data sets = 1.000000000 I'm confused by the different Chi-square values, and what values of Chi square and R-factor for the data set would Artemis be satisfied with? (3) Also is there anyway to have Artemis deternine the best k-range (or perhaps a way to have it step through different values of kmin and kmax) ? Just wishful thinking on my part probably... Please let me know if you can help me understand these issues a bit better. Thanks!!!!!! Kristine Witkowski Northwestern University

3 2

RE: Ifeffit Digest, Vol 11, Issue 1
by Vivek S. Murthi 07 Jan '04

07 Jan '04

Hi Matt Earlier, I have also faced the problem faced by Tamas about the feff6 not running even though feff.inp is in the same folderas the executable. I was able to figure it out in my case. The problem was that the feff.inp file that we get from Tkatoms had to be for the right version of the Feff. There are different versions for the output availabe. If you trying running a feff.inp for feff8 format, it wouldnt run in feff6. I am not sure if tamas is also facing the same issue. thanks vivek Vivek S. Murthi Graduate Research Assistant 419 Egan Center Northeastern University Boston, MA-02115 Phone: 617-373-8949 On Tuesday, January 06, 2004 1:00 PM, ifeffit-request(a)millenia.cars.aps.anl.gov [SMTP:ifeffit-request@millenia.cars.aps.anl.gov] wrote: > 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: maximum argument length? (Matt Newville) > 2. Re: running feff - a problem (Matt Newville) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 5 Jan 2004 17:45:25 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] maximum argument length? > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <Pine.LNX.4.44.0401051739360.18361-100000(a)millenia.cars.aps.anl.gov> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi Peter, > > Sorry for the delay... Christmas/New Year's holidays. I'll be back > for real later this week. > > On Tue, 23 Dec 2003, Peter Southon wrote: > > > Is there a limit on the total length of arguments that follow an Ifeffit > > command? If so, is there a way of expanding the limit? > > Yes, there is a limit. Actually, there are several limits that can > affect how long the command line can be. The length limit on the > strings in the code are 2048 characters, but the strings get passed > back and forth enough times that I wouldn't claim that a single > command with 2047 characters will always work. More importantly, > there are various limits on different parts of the command length, > which is what I think you're seeing. > > > I've constructed a rather complicated model which uses 37 paths (mostly > > multiple scattering). Furthermore, quite a few of these paths are sensitive > > to scattering angle, so I have calculated FEFF files for three versions > > each of most paths (each for a different scattering angle), as suggested in > > the course "EXAFS Analysis with FEFF and FEFFIT" and the old Feffit manual. > > Thus the final Ifeffit command calls on a lot of FEFF paths, each > > specifically numbered according to path and angle. > > Unfortunately, after adding a few extra paths I get error messages when > > running the feffit command: "feffit:unknown key" followed by a list of > > paths about halfway through my list, and also "feffit: no chi(k) data > > array?". I assume that this is because ifeffit will only swallow half the > > command, which is: > > > > feffit(1-4,500,510,520,600,610,620,700,710,720,800,810,820, > > 9-13,15-16,1700,1710,1720,1800,1810,1820,1900,1910,1920,2000,20 10,2020, > > 37, 3800,3810,3820,3900,3910,3920,4000,4010,4020,4100,4110,4120, > > 4200,4210,4220,4300,4310,4320,4400,4410,4420,4500,4510,4520, > > 4600,4610,4620,4700,4710,4720,4800,4810,4820,4900,4910,4920, > > 5000,5010,5020,5100,5110,5120,5200,5210,5220,5300,5310,5320, > > 5400,5410,5420,5500,5510,5520, > > chi = data15.chi, macro = plot_fit) > > > > Short of actually renumbering all my paths so that they run sequentially, > > is there any solution...? > > Eek. This is my mistake, and I'll have to send repaired code for > this to work, which could be as soon as the end of this week. You're > hitting an accidentally low limit on the length of the 'path list'. > The string '1-4,500,...,5520' needs to be converted to a list of > integers: the limit on this string is currently only 256 characters, > which is definitely a mistake and will be increased to 1024 shortly. > > Another possible approach for this problem is to use the > unadvertised, "slightly magic" behavior that an undefined path is > silently ignored in the sum-over-paths. That is, if you define > paths 500, 510, 520, but not any of the path numbers in between, > using '500-520' would be the same as '500,510,520'. Though this > will give the same sum of paths, it _currently_ won't help you, as > it will quickly use up too many of the paths in the number of > internally stored paths used in the code. This will be fixed and > documented for the next version too (which should be within a couple > weeks), and the path indices will be checked to be between 1 and > 9999, so that saying '1-9999' will mean "use all defined paths". > > In principle, that could make the sort of problem you're dealing > with easier, but it might be real work for you at this point too. > > Sorry for all the trouble, and hopefully we can get it to work soon. > > --Matt > > > ------------------------------ > > Message: 2 > Date: Mon, 5 Jan 2004 17:47:16 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] running feff - a problem > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <Pine.LNX.4.44.0401051745310.18361-100000(a)millenia.cars.aps.anl.gov> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi Tamas, > > > I'm trying to run feff to do the feff paths calculation the same way I've > > done before (feff file from TkAtoms and the executable feff6l are in the > > same folder), and now it just doesn't want to work. > > Hitting feff6l causes the opening of the DOS window, but it closes > > immediately and doesn't do the calculation. Does anyone know what's the > > cause of this? > > (I have the updates version of Ifeffit and the updater, too.) > > With 1.2.4(+ the updates), it should be that clicking on the feff6l batch > file brings up a dialog to browse for feff.inp, and then runs feff6l on > that file, in that directory. I think this batch file could be copied > from C:\Program Files\Ifeffit (or whereever Ifeffit is installed) and > still run OK. But I believe a shortcut to the executable (feff6l.exe) in > another directory will not work, as this executable needs to find DLLs to > run properly. That's why there are the batch files. > > If the proper environmental variables are set and the Ifeffit directory > is in your path, the executable should run from a DOS command window. > You could add this to autoexec.bat (or look at feff6l.bat): > SET IFEFFIT_DIR=C:\Program Files\Ifeffit > SET PATH=%PATH%;%IFEFFIT_DIR% > SET PGPLOT_DIR=%IFEFFIT_DIR% > SET PGPLOT_DEV=/GW > > or set these environmental variables from the Control Panel (Generally > Control Panel -> Settings -> Advanced -> Environmental Variables, though > it does vary with versions of Windows). Actually, for Feff6, only the > path needs to be set to include the Ifeffit directory. > > Please let me know if these suggestions don't help enough to get > fef6l working for you... > > --Matt > > > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 11, Issue 1 > **************************************

2 1

RE: [Ifeffit] fitting questions
by Kelly, Shelly D. 07 Jan '04

07 Jan '04

Hi Kristine, I feel like I can add something to question number 3. Please see below > (3) Also is there anyway to have Artemis determine the best > k-range (or perhaps a way to have it step through different > values of kmin and kmax) ? Just wishful thinking on my part > probably... No, Artemis does not do this automatically. Here is a recipe that I use to determine the k-range. 1. back-up to the Athena stage. Look closely at the edge of the xmu(e) data and the background. Count the number of oscillations until you get to the flat region of the sepctra (about 30 eV away from the edge or so). Then plot the chi(k) data and count the oscillations to figure out where this node is in the chi data and set that to kmin. Usually the value for kmin is a node around 2 to 3 1/Angstroms. 2. Make about 6 copies of the chi(k) data. In each of the copies make sure that all the parameters are the same. Set kmin to the value from step 1. Then choose a node for kmax that looks really clean around 8 1/Angstroms. Then for the following copies choose the next and next nodes for kmax. Then compare the Fourier transform of all the copies. As you include more data the peaks should become more well defined but smooth. If you see a bunch of oscillations with a high frequency all over then you have gone too far for kmax. 3. Model the data with these conservative choices for the data range. Once you have a model that you like, try including another oscillation or two on both sides and see if the theory agrees. At this point you can also include a theory in the bkg subtraction step to get down to lower k. Shelly

1 0

an artemis question
by Bruce Ravel 06 Jan '04

06 Jan '04

Hi folks, Artemis has a feature which will generate an ifeffit script appropriate to your fitting model without actually running the fit. This feature is found as the second item in the Edit menu. This script can be examined or saved to a file. My question is this: does anyone out there make regular use of this feature? If so, could you please let me know by private email. If anyone does use this feature, I would like to know what the context is in which it is used. Thanks, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

1 0

Using FEFF calc to create "data"?
by sej9＠cornell.edu 06 Jan '04

06 Jan '04

Dear all, Is there any way to create "data" using just a FEFF calculation? I mean, can I use Artemis to create a theoretical EXAFS spectrum from a FEFF calculation without fitting it to any actual data? After seeing my data (from messy environmental soil samples), I came up with another idea for a compound that might be in it (a compound that I hadn't thought of before and so do not have real data from having run it as a model compound), and am trying to figure out the best way to incorporate that new compound into my fit. Thanks, Sarah Johnson

4 4

running feff - a problem
by Tamas Varga 05 Jan '04

05 Jan '04

2 1

maximum argument length?
by Peter Southon 05 Jan '04

05 Jan '04

Hello all, Is there a limit on the total length of arguments that follow an Ifeffit command? If so, is there a way of expanding the limit? I've constructed a rather complicated model which uses 37 paths (mostly multiple scattering). Furthermore, quite a few of these paths are sensitive to scattering angle, so I have calculated FEFF files for three versions each of most paths (each for a different scattering angle), as suggested in the course "EXAFS Analysis with FEFF and FEFFIT" and the old Feffit manual. Thus the final Ifeffit command calls on a lot of FEFF paths, each specifically numbered according to path and angle. Unfortunately, after adding a few extra paths I get error messages when running the feffit command: "feffit:unknown key" followed by a list of paths about halfway through my list, and also "feffit: no chi(k) data array?". I assume that this is because ifeffit will only swallow half the command, which is: feffit(1-4,500,510,520,600,610,620,700,710,720,800,810,820, 9-13,15-16,1700,1710,1720,1800,1810,1820,1900,1910,1920,2000,2010,2020, 37, 3800,3810,3820,3900,3910,3920,4000,4010,4020,4100,4110,4120, 4200,4210,4220,4300,4310,4320,4400,4410,4420,4500,4510,4520, 4600,4610,4620,4700,4710,4720,4800,4810,4820,4900,4910,4920, 5000,5010,5020,5100,5110,5120,5200,5210,5220,5300,5310,5320, 5400,5410,5420,5500,5510,5520, chi = data15.chi, macro = plot_fit) Short of actually renumbering all my paths so that they run sequentially, is there any solution...? Have a merry Christmas, Peter Peter Southon Research Fellow - School of Chemistry University of Sydney, NSW 2006, Australia +61 2 9351 4425

2 1

Installer for Mac OS 10.3
by Matt Newville 19 Dec '03

19 Dec '03

Hi Everyone, I think I have a reasonably well-tested installer for Mac OS 10.3 (ifeffit-1.2.4_Mac10.3.dmg) at the usual download sites (see http://cars.uchicago.edu/ifeffit/download.html) Please try it out, and let me know how it works. This disk image contains a normal Mac Installation package, which will install clickable Applications for Athena, Artemis, TkAtoms, PeriodicTable, Feffit, Autobk, and Feff6, putting them in /Applications/Ifeffit. The "Ravelware" programs all launch the GUIs directly (and X11 is automatically started if it is not running). Clicking on the applications for Feffit, Autobk, or Feff6 will open a file chooser for you to choose the appropriate input file, which will then run the corresponding program in that folder. For those interested in using the Unix command-line all of these programs, plus the ifeffit command-line program and diffkk can be run from a regular Terminal or xterm. This installer does not require any Fink-based software, but it does require OS 10.3 and X11 to be installed. (X11 can be installed from the OS 10.3 disks or from Apple's web pages). The installer here WILL NOT WORK with OS 10.2. If you're planning on using 10.2 for awhile and really need to get Ifeffit running, please contact me. I think this is possible, but a little more work than can easily put into a single installer. SixPack is not included in this distribution. This may be possible, but I have not gotten SixPack (more accurately, some of the python GUI tools that SixPack depends on) to run on 10.3. If you've been following along with the conversations with Paul Fons on getting Perl/Tk, Athena, etc running on 10.3 from sources, please be aware that this installation will _OVERWRITE_ many perl modules (Tk, Xray, Ifeffit, etc) in /Library/Perl. My experience is that it is perfectly safe to overwrite, rename, and move this folder, but you should be aware that this installer will write to /Library/Perl as well as /Applications/Ifeffit. The installer here assumes Perl 5.8.1 (that's the system-supplied one), and uses Tk-804_025_beta6. If you have Fink installed, there should be no conflict with that software. This Ifeffit distribution is _not_ using Fink's PGPLOT, but it shouldn't cause problems unless you are using that PGPLOT for another purpose. If you know _anything_ about AppleScript or Apple Programming or are just interested, please don't hesitate to play with the scripts in the Ifeffit/applescript folder and make suggestions. If you have any trouble or questions, please let me know. --Matt

1 0

Noise Generation in FEFFIT
by Norbert Weiher 17 Dec '03

17 Dec '03

Dear Friends, I am still going with the chi^2-scan business and need a fast way to modulate white noise on a spectrum for some proof of principle. Has anyone a good idea how to do this (or would it be even possible in ifeffit)? Thanx for helping Cheers, Norbert -- Dr. rer. nat. Norbert Weiher (weiher(a)tech.chem.ethz.ch) Institute for Chemical and Bioengineering - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

3 3

Re: upgrading iffefit and stuff on linux
by Bruce Ravel 11 Dec '03

11 Dec '03

On Thursday 11 December 2003 08:57 am, Gleb Pokrovski wrote: > Dear Bruce, > > I'm using your nice programs Athena & Artemis (+iffefit+tkatoms) on > linux Mandrake 9.1 (2.4.21-0.13mdk), and I currently have 1.2.1, > 0.8.020 and 0.6.005 versions of iffefit, athena and artemis, > respectively. I would like to update to more recent versions. Not > being an expert in linux (but rather a very beginner!), I'm asking > myself how the upgrading will happen. On the ifeffit websites I > did'nt find any instructions how to upgrade on unix, but probably my > questions are quite trivial and silly... > > When I installed the above versions I followed the instructions provided > with the package (unzip, configure, make, make install...) > and these versions and corresponding executables and libraries were built > in the default directories /usr/local/.../bin, lib, include etc... > > If now I redo these operations with the new packages, do they automatically > replace the old files and executables? > Or I have to do some preparations before upgrading? > > (I already have PGPLOT and perl-Tk (800.024) installed and running) Hi Gleb, I am always happy to see another linux convert! Your questions are most certainly not silly and trivial. I would be surprised if others would not benefit by my answer. So I am taking the liberty of CCing my response to the mailing list. To answer your principle question -- doing an update is just that. The new version will be written on top of the old version. [1] No further preparation is required. If you are a user of Debian linux, the problem of keeping up-to-date is very simple because Carlo Segre makes installation packages for Debian of ifeffit, atoms, and athena&artemis. No one is currently maintaining packages for other linux distributions, however. Assuming you have PGPLOT and perl/Tk [2] already installed, the updating is explained below. If you need to update both, do ifeffit first, then A&A. If you only need to update A&A, it is not necessary to reinstall ifeffit -- just build and install the new version of A&A on top of the existing version of ifeffit. To update ifeffit: download the latest source code tarball from Matt's website. Unpack it. [3] Next, in a terminal window, go to the directory that got unpacked and type the following three commands: ./configure make make install The last command will require either having root or having sudo permission to install software. To update A&A (on a computer connected to the net): this is very simple. For almost the last year, a program called "horae_update" has been installed alongside A&A. Simply type "horae_update". It will fetch the latest version from my web site, unpack it, build it, and install it. Again, you will need root to actually install it. [4] To update A&A (on a computer not connected to the net): download the latest horae tarball from my web site. Unpack it. [2] In a terminal window, go to the directory that got unpacked and type the following three commands: perl Makefile.PL make make install The last command will require either having root or having sudo permission to install software. I strongly encourage you to learn how to use the horae_update script. It really does make updating A&A much easier. It is a pretty smart script in that it does nothing if the version on my web site is not newer than the version on your computer. This means that you can make horae_update a cron [5] process and have A&A updated automatically. Hope that helps, B Notes: [1] A long time ago (more than a year ago) I was struggling with a bug in perl's build system which resulted in the end user (you!) having to worry about deleting old versions of the ifeffit library before building the new one. This problem was avoided (not solved, just sidestepped) by forcing you to install ifeffit first, then install my programs second. [2] The easiest way to install PGPLOT is to run the "PGPLOT_install" script that comes with the ifeffit package. To install perl/Tk for the first time, grab the tarball for version 800.024 from my web page and do "perl Makefile.PL; make; make install". Some linux distributions (SUSE does, but Red Hat does not) have a package for perl/Tk that you can install from your installation media. [3] At the command line, you can unpack it via the command "tar xvfz". Under KDE, you can use the program Ark, which is what Konqueror suggests for opening the file when you click on it. Under GNOME, File Roller does the same thing. Ark and File Roller both behave somewhat like the popular Windows program "WinZip". [4] Also, the first time you run horae_update, it may need to fetch some additional perl modules from the web. This is automated, but it does require root access. [5] A cron process is one that is scheduled to run periodically. For instance, you could have cron run horae_update every morning at 3 a.m. In that way, the freshest versions of A&A will always be waiting for you along with your morning coffee. Cron may prove a bit daunting for a linux newbie, though. Here's a decent explanation of what it is and how it works: http://www.gdn.net/help/howto/crontab_howto.html There is a KDE program called "kroneko" that serves as a GUI to making cron jobs. A GNOME program of the sort is called "gcrontab". Neither is a default part of the desktop but a google search should turn them up. -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

1 0

errors = 0?
by k-kupiecki＠northwestern.edu 09 Dec '03

09 Dec '03

Hi, I'm hoping someone out there has seen this before and can tell me what to do to remedy it... I've been using artemis at home all weekend on my Win 98 computer without incident.... now I'm working at home today with the same feff and data files working on fitting... and while Chi sq etc. is the same the +/- values on all my variables are now reading as 0, even though the values for the variables are what I would expect them to be. Any ideas about how I can fix this? Thanks, Kristine Witkowski Northwestern University

3 2

Re: Ifeffit Digest, Vol 10, Issue 2
by Zhan Zhang 05 Dec '03

05 Dec '03

Matt, One thing I noticed is that the link below does not work on my computer. Both Netscape and IE have trouble to find the file. However, if the filename removed from the link, the correct directory showed and the file can be found there. I am not sure what is wrong but it seems the browsers do not like the filename (or something else). Once the file downloaded, and installed, it is relatively smooth-going. But I first did that a strange way: I freshly install the Iffefit 1.2.4 downloaded Nov. 9th 03. And I run the updater came with the version (dated Oct-12, 03). I was told two updates available and I decide to go with it. It seems working ok. Athena was launched. Then I quit Athena and install the updater-1.1. And it seems messed things up. First I noticed the new updater was named updater_old.exe (with a recent date). Then when I launched Athena, the old updater run again and did the two updates without progress bar. Upon finishing, Athena launched fine. Next I quit and tried to relaunch Athena--only found out the Path for the '.bat' files were all changed to C:\Program Files\Iffefit instead of my installation directory C:\Iffefit. I did not pursue this too far believing I was doing it wrong way. I deleted (rather rudely) all files in the installation directory and reinstalled Iffefit and then installed the new updater before launching any program. Everything is fine now and no weird thing happened. I would guess no one else will do it my way. But just let you know things might go out of control if run in wrong order. Thanks. Zhan >Hi Everyone, > >I've posted a new version of the Updater program for windows -- >the program that automatically looks for updates to the Ifeffit++ >distribution for Windows. This is distributed in the form of an >installer program, and can be downloaded from > > http://cars.uchicago.edu/ifeffit/src/ifeffit_updater-1.1.exe > >or from the Sourceforge.net site (see the Ifeffit Download page). > >Installing this (to the same directory as Ifeffit is installed in!) >will upgrade versions 1.2.1 and higher of Ifeffit to "the latest", >including a new version of the updater program and the latest >versions of athena and artemis. > >The new updater shows progress for downloading uppdate files so it >shouldn't appear to "just sit there and do nothing", and should have >a much better chance at successful downloads. This updater also >"remembers" the last time it looked for updates. Once it has looked >for an update, it won't even look for another day (and this 'wait >time' can be increased). > >I recommend all Windows users to install this updater. In a few >minutes I'll post a new 'update' as well. This should test wether >the new updater is working. Please do NOT install this with the old >updater, but rather install the new updater first, which should make >the updater should run the first time you run an Ifeffit program. > >Please let me know if there are problems!! > >--Matt > > > -- -------------------------- Zhan Zhang Northwestern University Argonne National Laboratory Materials Science & Engineering Dept. Environmental Research Division MLSB 1058 Building 203, C-137 2220 N. Campus Drive 9700 Cass Ave. Evanston, IL 60208 Argonne, IL 60439 U.S.A U.S.A. Email address: zhanzhang(a)northwestern.edu Office: (630) 252-8629 Fax: (630) 252-5498 --------------------------

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Windows updates
by Matt Newville 05 Dec '03

05 Dec '03

Hi Everyone, I've posted a new version of the Updater program for windows -- the program that automatically looks for updates to the Ifeffit++ distribution for Windows. This is distributed in the form of an installer program, and can be downloaded from http://cars.uchicago.edu/ifeffit/src/ifeffit_updater-1.1.exe or from the Sourceforge.net site (see the Ifeffit Download page). Installing this (to the same directory as Ifeffit is installed in!) will upgrade versions 1.2.1 and higher of Ifeffit to "the latest", including a new version of the updater program and the latest versions of athena and artemis. The new updater shows progress for downloading uppdate files so it shouldn't appear to "just sit there and do nothing", and should have a much better chance at successful downloads. This updater also "remembers" the last time it looked for updates. Once it has looked for an update, it won't even look for another day (and this 'wait time' can be increased). I recommend all Windows users to install this updater. In a few minutes I'll post a new 'update' as well. This should test wether the new updater is working. Please do NOT install this with the old updater, but rather install the new updater first, which should make the updater should run the first time you run an Ifeffit program. Please let me know if there are problems!! --Matt PS: next up is a "real" installer for Mac OS 10.3. If there are any people who need or want to use Ifeffit with Mac OS 10.2, please let me know.

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Re: [Ifeffit] stability of athena
by SCalvin100＠aol.com 02 Dec '03

02 Dec '03

In a message dated 12/2/03 9:34:37 AM Eastern Standard Time, mjensen(a)anl.gov writes: the only time I can recall having trouble with crashes is when I have closed (not just minimized) the PGPlot window that pops up once the data is imported. If you close that window Artemis will crash. Well at least it used to crash, maybe Bruce has "fixed" that I just try to remember not to close the Graphics window. Closing the graphics window still causes a crash, as far as I know. It's a problem with the software Bruce uses to write his software, and thus difficult for him to address. --Scott

1 0

stability of athena
by atkwong＠umich.edu 02 Dec '03

02 Dec '03

I was hoping to get some help on the use of Athena. Iam new to XAFS, and I just installed the latest version of the ifeffit staller (1.2.4) on my pc running windows 200 professional. i can read my raw data, but once this is done, the program crashes when I try to manipulate it. Does anyone have any suggestions? Thank you in advance for your help. -Antek Wong-Foy University of Michigan Chemical Engineering 3230 HH Dow 2300 Hayward Ann Arbor, MI 48104

2 1

stability of athena
by atkwong＠umich.edu 02 Dec '03

02 Dec '03

I was hoping to get some help on the use of Athena. Iam new to XAFS, and I just installed the latest version of the ifeffit staller (1.2.4) on my pc running windows 200 professional. i can read my raw data, but once this is done, the program crashes when I try to manipulate it. Does anyone have any suggestions? Thank you in advance for your help. -Antek Wong-Foy University of Michigan Chemical Engineering 3230 HH Dow 2300 Hayward Ann Arbor, MI 48104

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wiki or similar for IXS
by Grant Bunker 30 Nov '03

30 Nov '03

Greetings, all - for a while now I have been considering setting up a wiki or slash driven site for the IXS education stuff. I haven't so far, mostly because The ifeffit mailing list seems to fill much of the need, at least as far as data analysis is concerned. My question is similar to Matt's: would people use it? If so, Carlo and I will set one up. Comments would be appreciated. thanks - grant On Wed, 26 Nov 2003 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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: new user contributions page (Dean Hesterberg) > 2. Re: new user contributions page (Matt Newville) > 3. Re: new user contributions page (Carlo U. Segre) > 4. Re: new user contributions page (Bruce Ravel) > 5. Scott's tutorial (Tamas Varga) > 6. Re: new user contributions page (Matt Newville) > 7. Re: new user contributions page (Carlo U. Segre) > 8. FBox in newest horae (Carlo U. Segre) > 9. Cu / CuO References? (Norbert Weiher) > 10. Re: Cu / CuO References? (Matt Newville) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 26 Nov 2003 14:13:18 -0500 > From: Dean Hesterberg <dean_hesterberg(a)ncsu.edu> > Subject: Re: [Ifeffit] new user contributions page > To: ravel(a)phys.washington.edu, XAFS Analysis using Ifeffit > <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <a05210605bbeaab7912c0(a)[152.1.121.24]> > Content-Type: text/plain; charset="us-ascii" ; format="flowed" > > Hi Bruce, > > I thought you were on vacation - get the heck out of there!! > > Best wishes for your trip to Nepal if that happens. > > Dean > > > PS: I have noted to send you some files for Linear combination > fitting testing - will do so in December. > > ------------------------------ > > Message: 2 > Date: Wed, 26 Nov 2003 13:49:51 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] new user contributions page > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <Pine.LNX.4.44.0311261317490.2817-100000@corvette> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi Bruce and Everyone, > > > I have started a page of user contributed materials. Here's the URL: > > > > http://leonardo.phys.washington.edu/~ravel/software/exafs/contrib.html > > > > Scott's tutorial is there. > > > > I'd certainly enjoy having more things to put on that page.... > > First, thanks for the contribution, Scott! That's really great. > > Another approach might be to make a set of web pages that many users > could directly contribute to, using a wiki or other web-based > content-management software that doesn't require direct intervention > to the web-server machine (that is, content is edited and saved > solely through web pages). This could have the potential advantages > of letting Scott (and/or anyone else) update tutorials and docs at > their discretion and of allowing one to make contributions from an > internet cafe in Nepal (without loss of generality!). > > Such things are certainly possible: I think I could set something > like this on our web server. If so, I'd hope to dedicate it to XAFS > in general rather than just Athena/Artemis/Ifeffit. It might be > nice to coordinate this with the International XAFS Society. > > Is this worth doing?? Would people take advantage of it? > > --Matt > > > > ------------------------------ > > Message: 3 > Date: Wed, 26 Nov 2003 14:14:11 -0600 (CST) > From: "Carlo U. Segre" <segre(a)iit.edu> > Subject: Re: [Ifeffit] new user contributions page > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <Pine.LNX.4.58.0311261411110.29475(a)oxide.phys.iit.edu> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > > Matt: > > Since I am effectively the sysadmin for the International Xafs Society > server, I would be happy to coordinate. We are in the process of > migrating the server to a pair of "new" machines and this should be taken > care of within a few weeks. These are not really state of the art > machines but much better than the one that is currently there. > > Whatever I can do to help (including setting up a wiki if that is what is > best) pelase let me know. > > Carlo > > > On Wed, 26 Nov 2003, Matt Newville wrote: > > >Hi Bruce and Everyone, > > > >> I have started a page of user contributed materials. Here's the URL: > >> > >> http://leonardo.phys.washington.edu/~ravel/software/exafs/contrib.html > >> > >> Scott's tutorial is there. > >> > >> I'd certainly enjoy having more things to put on that page.... > > > >First, thanks for the contribution, Scott! That's really great. > > > >Another approach might be to make a set of web pages that many users > >could directly contribute to, using a wiki or other web-based > >content-management software that doesn't require direct intervention > >to the web-server machine (that is, content is edited and saved > >solely through web pages). This could have the potential advantages > >of letting Scott (and/or anyone else) update tutorials and docs at > >their discretion and of allowing one to make contributions from an > >internet cafe in Nepal (without loss of generality!). > > > >Such things are certainly possible: I think I could set something > >like this on our web server. If so, I'd hope to dedicate it to XAFS > >in general rather than just Athena/Artemis/Ifeffit. It might be > >nice to coordinate this with the International XAFS Society. > > > >Is this worth doing?? Would people take advantage of it? > > > >--Matt > > > > > >_______________________________________________ > >Ifeffit mailing list > >Ifeffit(a)millenia.cars.aps.anl.gov > >http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > > -- > 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 > > ------------------------------ > > Message: 4 > Date: Wed, 26 Nov 2003 15:29:58 -0500 > From: Bruce Ravel <ravel(a)phys.washington.edu> > Subject: Re: [Ifeffit] new user contributions page > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <200311261529.58106.ravel(a)phys.washington.edu> > Content-Type: text/plain; charset="iso-8859-1" > > On Wednesday 26 November 2003 02:49 pm, Matt Newville wrote: > > Such things are certainly possible: I think I could set something > > like this on our web server. If so, I'd hope to dedicate it to XAFS > > in general rather than just Athena/Artemis/Ifeffit. It might be > > nice to coordinate this with the International XAFS Society. > > > > Is this worth doing?? Would people take advantage of it? > > A wiki is definately an excellent tool for documentation. > > I think a site using Slash (the engine used by slashdot.org and other > sites) or some similar discussion and content management system would > be an excellent idea and could serve most every function currently > served by the IXS, but in a much more dynamic and interactive fashion. > > Slash can have many topics, so one could imagine WinXAS and GNXAS > topics as well as Ifeffit, Feff, and general XAS topics. It's > configurable for the user, so each person can look at as many or as > few topics as he finds interesting. Content can be presented and > dicussions can be carried out. It would really be quite a remarkable > resource for the XAS community. > > Of course, I think it would be nice if someone other than Matt or I > volunteered to set up and administer a discussion and content > management system ...... > > B > > -- > Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu > Code 6134, Building 3, Room 222 > Naval Research Laboratory phone: (1) 202 767 5947 > Washington DC 20375, USA fax: (1) 202 767 1697 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/ > > > ------------------------------ > > Message: 5 > Date: Wed, 26 Nov 2003 16:27:13 -0500 > From: Tamas Varga <tamas.varga(a)chemistry.gatech.edu> > Subject: [Ifeffit] Scott's tutorial > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <5.0.0.25.2.20031126161549.00a6cd30(a)chem-mail.chemistry.gatech.edu> > Content-Type: text/plain; charset="us-ascii" > > An HTML attachment was scrubbed... > URL: http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20031126/8f1… > > ------------------------------ > > Message: 6 > Date: Wed, 26 Nov 2003 15:34:46 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] new user contributions page > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <Pine.LNX.4.44.0311261433570.3598-100000@corvette> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Bruce, Carlo, > > Thanks for the immediate feedback. On the technical side, I run the > web pages for CARS on a dual Xeon server - it seems pretty fast. > I've played with Zope/Plone a little: it's a very nice 'content > management' tool. I've been thinking about setting this up on the > CARS machines for awhile, and would be willing to use this an excuse > to really try to get it to work. > > Then again, this might be an ideal job for the IXS (The user info, > software catalog, and error analysis pages would benefit from having > outside people directly edit their own info). I'm willing to try > this here at CARS, but I'm happy to have someone else do it too! > > My main question has been would such a thing get used? I guess one > way to find out is to set it up and see if it gets used. My sense > is now that it would get used (especially with Scott's zip file of > ZnO examples, and remembering that Francois sent wavelet software > and Corwin Booth sent self-absorption software earlier this year > too). OK, I will put this on my to-do list. > > Somewhat unrelated (but since I'm clogging your mailbox), I should > have a much better 'Windows Updater' with Bruce's latest programs > ready in a week or so, and a "real installer" for Mac OS X 10.3 > sometime in the next few weeks as well. > > --Matt > > > > ------------------------------ > > Message: 7 > Date: Wed, 26 Nov 2003 15:42:40 -0600 (CST) > From: "Carlo U. Segre" <segre(a)iit.edu> > Subject: Re: [Ifeffit] new user contributions page > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <Pine.LNX.4.58.0311261540450.29475(a)oxide.phys.iit.edu> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Matt: > > I have an interest in trying out zope as well for other IIT uses. I have > not yet spent much time figuring out how to set it up and make it work > effectivley though. > > Although the IXS server will not be as good as the CARS one, I believe > that it could handle the load. > > One possibility is that Matt and I get together and discuss it, then come > up with a reasonable plan. > > Carlo > > > On Wed, 26 Nov 2003, Matt Newville wrote: > > >Bruce, Carlo, > > > >Thanks for the immediate feedback. On the technical side, I run the > >web pages for CARS on a dual Xeon server - it seems pretty fast. > >I've played with Zope/Plone a little: it's a very nice 'content > >management' tool. I've been thinking about setting this up on the > >CARS machines for awhile, and would be willing to use this an excuse > >to really try to get it to work. > > > >Then again, this might be an ideal job for the IXS (The user info, > >software catalog, and error analysis pages would benefit from having > >outside people directly edit their own info). I'm willing to try > >this here at CARS, but I'm happy to have someone else do it too! > > > >My main question has been would such a thing get used? I guess one > >way to find out is to set it up and see if it gets used. My sense > >is now that it would get used (especially with Scott's zip file of > >ZnO examples, and remembering that Francois sent wavelet software > >and Corwin Booth sent self-absorption software earlier this year > >too). OK, I will put this on my to-do list. > > > >Somewhat unrelated (but since I'm clogging your mailbox), I should > >have a much better 'Windows Updater' with Bruce's latest programs > >ready in a week or so, and a "real installer" for Mac OS X 10.3 > >sometime in the next few weeks as well. > > > >--Matt > > > > > >_______________________________________________ > >Ifeffit mailing list > >Ifeffit(a)millenia.cars.aps.anl.gov > >http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > > -- > 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 > > ------------------------------ > > Message: 8 > Date: Wed, 26 Nov 2003 16:41:25 -0600 (CST) > From: "Carlo U. Segre" <segre(a)iit.edu> > Subject: [Ifeffit] FBox in newest horae > To: IFEFFIT Mailing List <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <Pine.LNX.4.58.0311261637390.30108(a)oxide.phys.iit.edu> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > > Bruce: > > I have made a quick stab at packaging the newest version of horae. I > noticed that FBox.pm is no longer included, however, the error in the ope > file dialog now reappears. That is, the second time the open dialog > routine is used, it begins at the root directory. I think that this was > the reason you used a patched version of FBox. I think that I will > re-include FBox.pm in my Debian packages. > > For documentation purposes, I am using perl-tk 800.024. > > 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 > > ------------------------------ > > Message: 9 > Date: Thu, 27 Nov 2003 00:07:39 +0100 > From: Norbert Weiher <weiher(a)tech.chem.ethz.ch> > Subject: [Ifeffit] Cu / CuO References? > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: <200311270007.39565.weiher(a)tech.chem.ethz.ch> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Friends, > > I am doing an XAS lecture and as example I would like to present Cu and CuO... > Data for Cu I have - but not for CuO :( Can anyone give me Cu K edge spectra > from this one? The Farrel Lytle DB is somehow down... > > Thanks for helping - and Bruce: Wish you a nice vacation if you still read > this... > > Cheers, > > Norbert > -- > Dr. rer. nat. Norbert Weiher (weiher(a)tech.chem.ethz.ch) > Institute for Chemical and Bioengineering - ETH Hönggerberg > HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32 > > > ------------------------------ > > Message: 10 > Date: Wed, 26 Nov 2003 17:23:23 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] Cu / CuO References? > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <Pine.LNX.4.44.0311261719080.3997-200000@corvette> > Content-Type: text/plain; charset="us-ascii" > > Hi Norbert, > > A CuO spectra is attached. It's from > http:/cars9.uchicago.edu/~newville/ModelLib/search.html > > It may not be the best data, but it should be OK for an example. > There are a few other spectra for model data there, but it's hard > to keep it up-to-date. > > Good luck on the lecture!! > > --Matt >

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Re: [Ifeffit] Scott's tutorial
by SCalvin100＠aol.com 28 Nov '03

28 Nov '03

Hi Tamas, You have a rather old version of Artemis (the current version is 0.6.009, and I wrote the tutorial with 0.6.008). Download the new version and you'll find that Artemis automatically generates a set of "Guess" variables that are reasonable to start with (unless someone changes the option described in your second paragraph.) Also, this is a good time to mention something Bruce pointed out to me. He said: "2. The first project is nice because it starts blank and walks the user through importing data and feff paths. The second project is a bit confusing because the data and feff path have to be changed from what they were on your computer to what they are on the users computer. It would be useful to start the journal with a note about that." To do this, highlight the FEFF calculation in the "Data & Paths" panel and use the option under the FEFF menu to "Change Path to FEFF", then highlight ZnO.chi and use the option under Data to "Change data file." --Scott In a message dated 11/26/03 4:29:53 PM, tamas.varga(a)chemistry.gatech.edu writes: > I'm doing Scott's posted tutorial on ZnO and found that the step-by-step > instructions in the journal for the first project part (very first fitting) > don't contain the step of creating guess parameters (amp, E0, etc.) and giving a > value to them. After selecting the R range, the tutorial goes right to > hitting the "Fit" button. I think this step (defining guess and path parameters) > is imporant to indicate for beginners. > Also, the tutorial says: > "If the fit does not appear to match what is described below, go to > Settings, then Edit Preferences, autoparams, do_autoparams, and check the red box. > Save changes for future sessions, then Quit Artemis without saving the project > and start again. If you are using a copy of Artemis which belongs to someone > else, change it back later so they don't yell at you." > I could not find the Edit Preferences option under Settings at all. Is this > a problem with my version (0.6.005)/copy? >

2 1

Cu / CuO References?
by Norbert Weiher 26 Nov '03

26 Nov '03

Dear Friends, I am doing an XAS lecture and as example I would like to present Cu and CuO... Data for Cu I have - but not for CuO :( Can anyone give me Cu K edge spectra from this one? The Farrel Lytle DB is somehow down... Thanks for helping - and Bruce: Wish you a nice vacation if you still read this... Cheers, Norbert -- Dr. rer. nat. Norbert Weiher (weiher(a)tech.chem.ethz.ch) Institute for Chemical and Bioengineering - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

2 1

FBox in newest horae
by Carlo U. Segre 26 Nov '03

26 Nov '03

Bruce: I have made a quick stab at packaging the newest version of horae. I noticed that FBox.pm is no longer included, however, the error in the ope file dialog now reappears. That is, the second time the open dialog routine is used, it begins at the root directory. I think that this was the reason you used a patched version of FBox. I think that I will re-include FBox.pm in my Debian packages. For documentation purposes, I am using perl-tk 800.024. 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 user contributions page
by Bruce Ravel 26 Nov '03

26 Nov '03

Hi folks, A couple weeks ago, Scott sent me a wonderful collection of Artemis project files which serve as a nifty tutorial on how to use Artemis. To quote from Scott's README file: "The tutorial is meant for people who understand the rudiments of EXAFS analysis, but have little practical experience. In other words, I assume you know what a "path" is, but are unsure of how to know what paths to include in a fit." For anyone just starting out using Artemis or anyone who would like some tips and hints from an expert user, Scott's tutorial should prove very helpful, indeed. I have started a page of user contributed materials. Here's the URL: http://leonardo.phys.washington.edu/~ravel/software/exafs/contrib.html Scott's tutorial is there. I'd certainly enjoy having more things to put on that page.... Regards, Bruce -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

4 6

Scott's tutorial
by Tamas Varga 26 Nov '03

26 Nov '03

1 0

vacation time!
by Bruce Ravel 25 Nov '03

25 Nov '03

Hi! This is my last message of the day to the mailing list. I promise! I wanted to let you all know that I will be taking some vacation time starting on Friday. I will not be near computers while I am gone (that's what makes it a vacation ;-) so I will not be responding to any email. Don't stop sending in bug reports and feature suggestions while I am away! I will read them all upon my return in mid-December. Regards, Bruce -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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phase corrections and saving files
by Bruce Ravel 25 Nov '03

25 Nov '03

Hi folks, I have received a few questions recently on the topic of saving data to column data files after doing a phase corrected Fourier transform. Both Athena and Artemis will do this. Let me explain how it works. ** In Athena, when you save chi(R) as a column data file for the current group it will save the phase corrected chi(R) if the button for central atom phase corrections is checked for that group. ** In Artemis, you can save chi(R) for the data, the fit, or any part of the fit. If a path has been chosen for the phase correction on the data page, then the Fourier transform will be done using that path's phase correction before writing out chi(R). ** Thus the rule for both programs is simple. If you select a phase correction, it will be applied before writing out chi(R). ** For both programs, chi(q) will likewise be written out with the phase correction is the phase correction is chosen. That is, if the phase correction is chosen, it will be applied to the forward transform and the backward transform will be done on that spectrum. ** Neither program writes out a phase corrected chi(k). ** Athena uses a central atom phase correction and no scattering atom correction. Artemis uses both a central and scattering atom phase correction, but only that of the path selected for the correction. The fit in Artemis is *always* done using the non-phase-corrected data and the non-phase-corrected feffNNNN.dat files. ** There was a recent discussion on the mailing list about doing phase *and* amplitude corrections. Neither Athena nor Artemis does that at this time. If you observe a situation where either program does not behave as advertised, let me know so I can fix it for the next release. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Fwd: athena - Win 98 and Win NT
by Bruce Ravel 25 Nov '03

25 Nov '03

Brad, I am passing this along to the mailing list to see if anyone else has any better wisdom for you. But I'll take a stab. Win98: did you put "SHELL=C:\COMMAND.COM /E:4096 /P" into `config.sys', as the Win98 instructions on my and Matt's web sites suggest? Otherwise I am not familiar enough with Win98 to provide better guidance. WinNT: I have never seen the message you described and don't quite know what it means. What happens on NT if you install the stuff in to C:\Program Files\ rather than onto the F: disk? Again, I am not very familiar with NT (I've never actually haad it on a machine that I own.) Win2K: Whew! Using this seems like the path of least resistance. Anyone else have any wisdom? B ---------- Forwarded Message ---------- Subject: athena - Win 98 and Win NT Date: Tue, 25 Nov 2003 14:32:31 -0600 (CST) From: Brad Lindseth <bjl(a)ccrc.wustl.edu> To: ravel(a)phys.washington.edu Hi, We took some XAFS data a week ago at the APS. I installed athena to look at the data. Here is my report: 1. installed on Win 98: athena runs, but says "Error: Runtime exception" in the DOS window. And then a Microsoft Visual C++ Runtime library box says: Runtime Error! Program c:\ifeffit\grwnd.exe abnormal program termination. 2. installed on WinNT 4.0: in the DOS window it says: F:\PROGRA~1\Ifeffit>athena Can't load 'C:\TEMP\athena\{62B3D752-A76A-4C15-B621-8205B2665DBC}\/auto/Ifeffit/ Ifeffit.dll' for module Ifeffit: load_file:The paging file is too small for this operation to complete at DynaLoader.pm line 206. BEGIN failed--compilation aborted at athena line 59. 3. windows 2000 installation works just fine. Should I just use the win 2000 installation, or is there a simple fix for the other two? Thanks, Brad Lindseth # Brad Lindseth # Graduate Student # Washington University # Phone: (314) 977-0283 # E-mail: bjl1(a)cec.wustl.edu # Web: http://clarion.cec.wustl.edu/~bjl1/ ------------------------------------------------------- -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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new release of Athena and Artemis
by Bruce Ravel 25 Nov '03

25 Nov '03

Hi folks, I just posted a new tarball containing the source code for Athena 0.8.024 and Artemis 0.6.009. The Windows updater is not quite ready yet, but as soon as it is, Windows users will be able to update their computer. This is mostly a bug fix release, but I did add a new feature to Athena last week while I was at NSLS. You can now align data using a reference channel. The documentation has not yet been updated to reflect this new feature, but I describe it briefly on the News page for the latest release: http://leonardo.phys.washington.edu/~ravel/software/exafs/NEWS Alignment to a reference channel should work equally well if the reference spectrum is of the same edge as the data or of another element with a nearby edge. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Fwd: Line stlye in Artemis
by Bruce Ravel 24 Nov '03

24 Nov '03

> I am using Athena and Artemis to analysis my EXAFS data. I want to > plot the raw data in dashed line and the fitting in solid line. I > tried "settings","plot" selections in Artemis(version 1.2.4), but no > line style choice is available. Can you please tell me how to change > the settings? > -Chuanyong Jing Chuanyong, I am taking the liberty of replying to your email via the Ifeffit mailing list. There is currently no ability to change the linestyle in Artemis. Sorry. It would be resonable to have separate linestyles for the data, the fit, and the other components of the fit (i.e. background and paths). I will put that on the list of things to do. I should point out that I consider the graphics in Artemis and Athena (that is the pgplot graphics that are provided via ifeffit) to be for quick-n-dirty, on screen plotting. I don't make any great effort to provide graphics that are beautiful enough for publication. For that, I think it is better to export the components of the desired plot to column data files and use a program (Origin, Kaleidagraph, Igor, XMGrace, SciGraphica, or whatever) that is intended for making beautiful, publication-quality plots. The level of graphical sophistication that one expects for publication is beyond the scope of what Artemis and Athena are intended to do. Still, your request for different line types is a reasonable one and I will implement it eventually. Ragards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Some direction
by H H 23 Nov '03

23 Nov '03

Since, I am new in doing XAFS fitting, I hope some one just direct me little bit. In order to my fitting, I always filter each individual shell and then fit the back scattering. When I do that I get a good result. However, after I fit each individual shell and get R and Sigma^2, then I try to combine the shells together. The resultant spectrum does not match the fit. Do I have to combine the shells together after I fit each one individually or it is possible to do each one by its own? __________________________________ Do you Yahoo!? Free Pop-Up Blocker - Get it now http://companion.yahoo.com/

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Re: [Ifeffit] Re: a question about EXAFS fitting result
by SCalvin100＠aol.com 12 Nov '03

12 Nov '03

My two cents (understanding that we have no specifics on Steven's particular sample): This particular comparison to a standard would make me exceedingly nervous as a general rule. Any sample which has a coordination 5/9 of the empirical standard is hardly a minor variation on the standard. And since the DW factor is likely to correlate highly to coordination number for a single-shell fit, part of an apparent change in coordination number might actually be due to a change in DW factor. Again, without knowing the details of the project, or even Bruce's reply as to what happened with the cobalt foil, I highly recommend analyzing more than just the nearest neighbor when trying to determine coordination number. For example, average coordination number for the first shell is theoretically reduced in nanoparticles, but due to other effects this is a highly unreliable measure of particle size. When the effect of scattering off of neighbors beyond the nearest is included, however, Anatoly Frenkel (among others) has demonstrated that particle size can often be determined with reasonable accuracy. --Scott Calvin Sarah Lawrence College In a message dated 11/12/03 8:45:45 AM Eastern Standard Time, ravel(a)phys.washington.edu writes: > I am analyzing cobalt. As I spoke with you before, I got the > coordination number of cobalt foil as around 9 instead of 12. You > explained me why it can happen. What I want to know is If we got > coordination number as 5 for a sample we are interested in and got > the cobalt foil coordination number as 9, can I proportionally > correct the value? (Consider 9 as 12 and multiply 5 by the ratio) Or > just disregard the foil's coordination number? Could you please let > me know what would be the better way to get the correct value? Steven, This is the sort of question for which we created the mailing list, so I am forwarding it and my brief answer there. If you are not already subscribed, you might find it useful to do so. The simple answer is "probably". The point of measuring a standard under identical conditions to the sample is to recognize any systematic effects in the measurement, the smaple, the detectors, or the theory. If all else besides the sample is equal, then you can probably make the argument you suggest above. It will be, of course, incumbant upon you to convince your reader that what you did was reasonable when you publish. You most certainly CANNOT cite "Bruce Ravel, private communication" as your justification!!! That said, if you want more specific help from the crowd on the mailing list, you may wish to provide some more specifics about the details of your problem.

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RE: [Ifeffit] testing ravelware
by Kelly, Shelly D. 12 Nov '03

12 Nov '03

Hi Matt, > Hi Shelly, > > > > Bruce says: > > > P.S. Once again, on the topic of how people can contribute to the > > > ifeffit project without writing code, volunteering > to conceive of > > > a battery of tests and then actually running them would be an > > > excellent contribution. Any takers? > > > > I would think that someone would want to write a perl script to > > execute a bunch of Athena/Artimis commands and then check > the results. > > Then have the script write out a report. (Kind of like what tkperl > > does when you do install the software?) Can Athena/Airtimes > commands > > be executed from a script? If someone was willing to > figure out how > > to do this for one or two of the commands, I would be > willing to extend it to the rest. > > Testing ifeffit commands with the Ifeffit perl module is > definitely possible. That may miss some artemis/athena > capabilities and potential problems, but would still be > useful. You could certainly emulate much of athena's > functionality into perl scripts to do background subtraction, > FFTs, and merging of data with a wide range of parameters and > data sets. > > A script like the simple one below might be pretty good place > to start. (This could be done in languages other than perl > and English). There is also a test.pl with the ifeffit > source perl module (I think it's called t/ifeffit.t in > horae), which mostly tests passing of data between perl and > Ifeffit. Since the script below essentially runs an ifeffit > script, there are several test/example scripts in the > examples/ folder that could be used as the basis of other tests. > > The main difficulty is deciding when the analysis or > calculated values are "right", which makes detecting problems > hard to automate. > > If anyone wants more pointers on how to use the ifeffit from > scripts (perl, python, tcl, ...), please let us know. > > --Matt > > #! /usr/bin/perl > use Ifeffit; > use Ifeffit qw(get_scalar); > > my $xmu_file = "a.xmu"; > my $expected_e0 = 8980.0; > my $toler = 0.5; > > print "Test Finding E0 for $xmu_file: "; > > my $script =<<"END"; > read_data(file = $xmu_file, prefix = my, type = xmu) > pre_edge(my.energy, my.xmu) > END > > $ret = ifeffit($script); # should test $ret for errors. > $e0 = get_scalar("e0"); > print " found $e0, which is "; > > if ( abs($e0 - $expected_e0) le $toler) { > print "ok\n"; > } else { > print "outside of expected range\n"; > } > > ##---- end test_e0.pl This is the kind of script is what I had in mind. As you mentioned this script checks ifeffit directly. I would like to extend it so that Athena is checked. Does anyone know how to do that? This makes me think that if one was cleaver about the way that the test is written that it could be done to check both Athena and/or Ifeffit. That would make the tests more general diagnostic tools. Shelly

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Re: a question about EXAFS fitting result
by Bruce Ravel 12 Nov '03

12 Nov '03

On Tuesday 11 November 2003 04:21 pm, Steven Sangyun Lim wrote: > I am analyzing cobalt. As I spoke with you before, I got the > coordination number of cobalt foil as around 9 instead of 12. You > explained me why it can happen. What I want to know is If we got > coordination number as 5 for a sample we are interested in and got > the cobalt foil coordination number as 9, can I proportionally > correct the value? (Consider 9 as 12 and multiply 5 by the ratio) Or > just disregard the foil's coordination number? Could you please let > me know what would be the better way to get the correct value? Steven, This is the sort of question for which we created the mailing list, so I am forwarding it and my brief answer there. If you are not already subscribed, you might find it useful to do so. The simple answer is "probably". The point of measuring a standard under identical conditions to the sample is to recognize any systematic effects in the measurement, the smaple, the detectors, or the theory. If all else besides the sample is equal, then you can probably make the argument you suggest above. It will be, of course, incumbant upon you to convince your reader that what you did was reasonable when you publish. You most certainly CANNOT cite "Bruce Ravel, private communication" as your justification!!! That said, if you want more specific help from the crowd on the mailing list, you may wish to provide some more specifics about the details of your problem. B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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RE: [Ifeffit] testing ravelware
by Kelly, Shelly D. 10 Nov '03

10 Nov '03

Bruce writes: If enough people volunteered to check out some aspect of the code each time a new release comes out, then no one would actually have to do that much work [5]. Indeed, a network of use testing volunteers could be incorporated into the release process such that a version does not get released until the problems the testers uncover get fixed. Okay Bruce, I will volunteer to test part of Athena. I will work on whatever part you think would be the most helpful, assuming [5] from your previous message. Shelly

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Tk804.025_beta, update
by Bruce Ravel 07 Nov '03

07 Nov '03

Hi folks, I just wanted to leave you all with an update as to the issue raised earlier this week by Joon and Paul regarding the use of perl/Tk 804.025. This message concerns linux and unix users and OSX users who know how to build everything from source. This is not an issue for Windows users because I have built the executables for the programs using an version of perl/Tk taht is not effected by the problems I will discuss below. The version of perl/Tk currently being distributed at www.cpan.org is version number 804.025_beta5. If you go to the CPAN website or use the CPAN interface to install perl/Tk from the command line, you will end up downloading that version of perl/Tk. In response to mail from Joon and Paul, I downloaded and installed that version of perl/Tk and have come to the conclusion that it is too unstable to be reliably used with Athena and Artemis. One of the problems raised by Joon and Paul was, in fact, my own bug. However, there are several other serious problems that are bugs in perl/Tk 804.025 and so are out of my control. For the foreseeable future, I urge everyone to use an older version of perl/Tk -- 800.024. I keep a copy at my web site: http://leonardo.phys.washington.edu/~ravel/misc/Tk-800.024.tar.gz Athena and Artemis are very well tested against this version and do not require any of the functionality offered by the more recent version of perl/Tk. I will keep my eye on the development of perl/Tk and let people know when I think it is acceptible to upgrade to the more recent version (which will have some nice features, such as unicode support allowing e.g. Japanese speakers to keep their project journals in Japanese). I hope this hasn't been too confusing for anyone and I want to again thank Joon and Paul for their input as I worked through this issue. B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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RE: [Ifeffit] testing ravelware
by Kelly, Shelly D. 07 Nov '03

07 Nov '03

> Bruce says: > P.S. Once again, on the topic of how people can contribute to the > ifeffit project without writing code, volunteering to conceive of > a battery of tests and then actually running them would be an > excellent contribution. Any takers? I would think that someone would want to write a perl script to execute a bunch of Athena/Artimis commands and then check the results. Then have the script write out a report. (Kind of like what tkperl does when you do install the software?) Can Athena/Artimis commands be executed from a script? If someone was willing to figure out how to do this for one or two of the commands, I would be willing to extend it to the rest. Shelly

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Carlo's problem with wurtzite
by Bruce Ravel 06 Nov '03

06 Nov '03

Hi folks, Last week Carlo posted a problem he was having with a hexagonal space group. He was getting different results when entering data directly into TkAtoms than when he saved the input data and reread it into TkAtoms. I finally found the source of the problem. All output files in TkAtoms are formatted according to "template files". The reason these template files exist is to make it easy for the user to tweak the appearence and content of the files Atoms writes out. Unfortunately there is a bug in the template that is used to save the input data to an atoms.inp file. In Carlo's example, one of the atoms was at the position (1/3,2/3,0). When Atoms save the data, it saved that position as (0.3333,0.3333,0), i.e. with four digits of precision. It turns out that Atoms considers *five* digits of precision, so it was not recognizing that 0.3333 was meant to represent 1/3. This lead directly to the problem that Carlo reported. Eventually Carlo was able to explain this to me in a way that made it into my very dense skull! ;-) This problem will be fixed in the next release of Atoms. Anyone who wants to fix this problem beforehand, here are the simple instructions: unix people: 1. Copy the atoms.atp file to your ~/.atoms/ directory. (Create it if it does not already exist.) The atoms.atp file will be found in someplace like /usr/lib/perl5/site_perl/5.8.0/Xray/atp/ 2. Edit ~/.atoms/atoms.atp and change the precision in the first non-comment line from 8.4 to 9.5. 3. Save the file and fire up TkAtoms. Should work now. windows people: 1. Using WordPad or NotePad, edit the file C:\Program Files\Ifeffit\perl\Xray\atp\atoms.atp 2. Change the precision in the first non-comment line from 8.4 to 9.5. 3. Save the file and fire up TkAtoms. Should work now. There is a moral to this story. Atoms handles numerical precision in a quirky manner. If it is possible to use a factional representation of a number, do so. (I.e. always use "1/3" rather than 0.33, 0.333, 0.3333, or 0.33333 -- even though the last one will, in fact, work correctly.) Thanks to Carlo for finding this problem and to Peter for a valient if unsuccessful stab at solving the problem. Thanks guys! B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Carlo's problem with wurtzite
by John J. Rehr 06 Nov '03

06 Nov '03

Hi everyone, We encountered a similar problem with the default atoms precision of 5 digits for the Ti-omega phase structure. For that structure atoms gave different results for the Wyckoff coordinates: 1/3 2/3 1/2 and ..3333 .6666 .5 This (apparently) confused the degeneracy checker in atoms causing atoms to print out pairs atoms at nearly identical points. Although there may be cases where a difference between say 0.67 and 2/3 is a significant distortion, I think it's very rare that crystallographic parameters are known to better to 4 digits. Thus I'm wondering whether reducing the precision that atoms demands of a user might be advantageous. J. Rehr

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A question
by H H 06 Nov '03

06 Nov '03

I have tried to use artemis to fit some data. I faced some problem and I am not sure if I am doing the right thing or not. Here is the problem, after I perform the fit then I can save the data and also the fit in K, R, and Q. However, when I do the phase correction using the option(path to use for phase correction), it did the job, but I did not allow me to save the fit. I am using the latest version posted oonline. I would appreciate if someone tell me if I am doing something wrong or the way to save it. Thanks, Hedy __________________________________ Do you Yahoo!? Protect your identity with Yahoo! Mail AddressGuard http://antispam.yahoo.com/whatsnewfree

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iMol for Mac OSX
by Charles Bouldin 04 Nov '03

04 Nov '03

This may be of some use to the Mac OSX users here: http://www.pirx.com/iMol/index.html

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quick Artemis ?
by k-kupiecki＠northwestern.edu 04 Nov '03

04 Nov '03

Hi, Just a quick Artemis question... I've been pulling in my FEFF8 paths by selecting the feff.inp in the appropriate folder with all the paths.... I've noticed that when I load in my path files this way that all of them are automatically selected to "Include feffNNN.dat in the fit". Is there a way I can get these all turned off at the same time (other than manually to each path)? So that I can add the paths one by one to the fit while they are all listed in Artemis? Thanks, Kristine Northwestern University

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Re: [Ifeffit] quick Artemis ?
by k-kupiecki＠northwestern.edu 04 Nov '03

04 Nov '03

Thanks Mark and Peter for your quick responses.... you just saved me a ton of time today! Thanks! -Kristine

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Inconsistency in generaton of feff.inp by atoms
by Carlo U. Segre 04 Nov '03

04 Nov '03

Bruce: I have just run up against an odd error in atoms. I am not sure why it happens but it is consistent among all my computers. I start tkatoms and set up a structural model fo rthe wurtzite structure as follows: ----------------- atoms.inp ---------------- ! This atoms input file was generated by TkAtoms 3.0beta8 ! Atoms written by and copyright (c) Bruce Ravel, 1998-2001 title = ZnS Wurtzite structure space = p 63 m c a = 3.820 b = 3.820 c = 6.260 alpha = 90.0 beta = 90.0 gamma = 120.0 core = Zn edge = K rmax = 7.0 shift 0.0000 0.0000 0.0000 atoms ! elem x y z tag occ. Zn 0.3333 0.6667 0.0000 1.0000 S 0.3333 0.6667 0.3748 1.0000 ----------------- Then I run atoms from within tkatoms and get a feff.inp file: ----------------- first feff.inp (top lines only)---------------- * This feff input file was generated by TkAtoms 3.0beta8 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu = 761.06 cm^-1, delta_mu = 589.98 cm^-1 * specific gravity = 4.091 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00045 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE ZnS Wurtzite structure HOLE 1 1.0 * Zn K edge (9659.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 7.0 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 8 POTENTIALS * ipot Z element 0 30 Zn 1 30 Zn 2 16 S ATOMS * this list contains 68 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Zn 0.00000 2.20546 0.00004 -0.78375 2 S_1 2.34058 -1.10276 -1.90996 -0.78375 2 S_1 2.34058 -1.10276 1.91004 -0.78375 2 S_2 2.34064 0.00000 0.00000 2.34625 2 S_3 2.34625 3.30822 1.91000 0.00000 1 Zn_1 3.82000 -3.30822 1.91000 0.00000 1 Zn_1 3.82000 0.00000 3.82000 0.00000 1 Zn_1 3.82000 3.30822 -1.91000 0.00000 1 Zn_1 3.82000 -3.30822 -1.91000 0.00000 1 Zn_1 3.82000 0.00000 -3.82000 0.00000 1 Zn_1 3.82000 ----------------------------- Then I save the atoms.inp file and when I read it in again and run atoms, I get a completely different result: ------------------- second feff.inp (top lines only) -------------- * This feff input file was generated by Atoms 3.0beta8 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu = 1522.11 cm^-1, delta_mu = 1179.96 cm^-1 * specific gravity = 8.182 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00045 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE ZnS Wurtzite structure HOLE 1 1.0 * Zn K edge (9659.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 7.0 *CRITERIA curved plane *DEBYE temp debye-temp *NLEG 8 POTENTIALS * ipot Z element 0 30 Zn 1 30 Zn 2 16 S ATOMS * this list contains 136 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Zn 0.00000 0.00011 0.00006 0.00000 1 Zn_1 0.00013 -1.10274 1.90987 -0.78375 2 S_1 2.34049 -1.10274 -1.90987 -0.78375 2 S_1 2.34049 2.20548 0.00013 -0.78375 2 S_2 2.34060 2.20548 -0.00013 -0.78375 2 S_2 2.34060 -1.10274 1.91013 -0.78375 2 S_3 2.34070 -1.10274 -1.91013 -0.78375 2 S_3 2.34070 0.00000 0.00000 2.34625 2 S_4 2.34625 0.00011 0.00006 2.34625 2 S_4 2.34625 -3.30811 -1.90994 0.00000 1 Zn_2 3.81987 -3.30811 1.91006 0.00000 1 Zn_3 3.81994 0.00011 -3.81994 0.00000 1 Zn_3 3.81994 3.30822 1.91000 0.00000 1 Zn_4 3.82000 ----------------------------------------------- You can see that the total mu, specific gravity and delta mu are different! I can run atoms from teh command line as well and I get the same incorrect result. I am running atoms-3.0beta8 but I tested beta9 and got the same result. I don't have this problem with the zincblende structure which is cubic so there must be a problem with the hexagonal lattice. 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)agni.phys.iit.edu http://www.iit.edu/~segre

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Inconsistency in generaton of feff.inp by atoms
by Bruce Ravel 04 Nov '03

04 Nov '03

Carlo, Peter, There is certainly a problem with your example. It seems likely that any hexagonal group will have this problem. Drat! I am very busy this week with some administrative responsibilities, but will look into the problem just as soon as I can and hopefully announce a fixed atoms soon after that. B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Tk804.025_beta
by J. M. An 03 Nov '03

03 Nov '03

Until then, I recommend that you use the work-around I suggested earlier today. As a reminder, I have an older version of perl/Tk on my web site: http://leonardo.phys.washington.edu/~ravel/misc/Tk-800.024.tar.gz <http://leonardo.phys.washington.edu/%7Eravel/misc/Tk-800.024.tar.gz> If you install that, Athena and Artemis should work. If you have other software that requires the very latest perl/Tk -- I apologize for the inconvenience. Thanks, Bruce. Now, my previous problems with Tk804.025_beta disappears, when I install an older version Tk-800.024. I uninstalled the latest version, and intalled the older one. Joon An

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Tk804.025_beta
by J. M. An 03 Nov '03

03 Nov '03

On Sunday 02 November 2003 06:43 pm, J. M. An wrote: >> (3) in using artemis, here is the problem >> >> Typing "artemis" brought up a window, but in "import a Feff calculaton" >> window under menu-bar "File", >> I couldn't move to any directory where "feff.inp" is, causing the >> following error message: >> >> Tk::Error: Can't locate Tk/Unselect.pm in @INC (@INC > > >Hi, >Yours is the second email this morning reporting this problem. I >don't know the answer, but I'll look into it and make an announcement >to the mailing list when I figure it out. Dear Bruce, As for the inability to move into/out of directories, the following error message may help to track down its cause: Tk::Error: Can't locate Tk/ListBrowse.pm in @INC (@INC contains: /usr/lib/perl5/5.8.0/i386-linux-thread-multi /usr/lib/perl5/5.8.0 /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi /usr/lib/perl5/site_perl/5.8.0 /usr/lib/perl5/site_perl /usr/lib/perl5/vendor_perl/5.8.0/i386-linux-thread-multi /usr/lib/perl5/vendor_perl/5.8.0 /usr/lib/perl5/vendor_perl /usr/lib/perl5/5.8.0/i386-linux-thread-multi /usr/lib/perl5/5.8.0 .) at /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi/Tk/Widget.pm line 270. I suspect that some ListBrowse.pm and Unselect.pm files are missing. Joon >From LBL

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Regarding IFEFFIT updates and WIN98
by k-kupiecki＠northwestern.edu 03 Nov '03

03 Nov '03

Hi, I've been using IFEFFIT etc. on a Win98 machine. When I went to use Artemis today I received the message regarding an IFEFFIT update being available. I went to install it but it froze... so I figured it might be because of it being Win98..... So I just uninstalled my old version of IFEFFIT and installed the new version - which works great.... But I'm still getting this IFEFFIT prompt for updates even though I have the updated version of everything.... I'm just wondering if there is a way for me to turn that off.... Thanks, Kristine Northwestern University

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Tk804.025_beta
by J. M. An 03 Nov '03

03 Nov '03

Dear helper, Sorry to interrupt to this installation procedure for questions, but it was definitely helpful to install horae-025 package. I'd like to report a problem in using artemis. I use RH 8.0 to install the package, following all your instructions. Log in as a normal user. (1) For Tk804.025_beta installation, xhost + localhost su export LANG=lang_us perl -MCPAN -e shell cpan>install Tk In the installation process, I encountered the following warnings: cc1: warning: changing search order for system directory "/usr/local/include" cc1: warning: as it has already been specified as a non-system directory But the installation was successful after all. (2) For horae-025 intallation, perl Makefile.PL make make intall I also encountered the same warnings as the above, but the installation seems ok. (3) in using artemis, here is the problem Typing "artemis" brought up a window, but in "import a Feff calculaton" window under menu-bar "File", I couldn't move to any directory where "feff.inp" is, causing the following error message: Tk::Error: Can't locate Tk/Unselect.pm in @INC (@INC contains:/usr/lib/perl5/5.8.0 /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi /usr/lib/perl5/site_perl/5.8.0 /usr/lib/perl5/site_perl /usr/lib/perl5/vendor_perl/5.8.0/i386-linux-thread-multi /usr/lib/perl5/vendor_perl/5.8.0 /usr/lib/perl5/vendor_perl /usr/lib/perl5/5.8.0/i386-linux-thread-multi /usr/lib/perl5/5.8.0 .) at /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi/Tk/Widget.pm line 270. Joon An From LBL.

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[Ifeffit] problems using Athena and Artemis with perl/Tk 804.025 on linux and other unixes
by Bruce Ravel 03 Nov '03

03 Nov '03

Hi folks, The problem I am reporting in this email mostly effects users of linux and other unix systems. This does not effect Windows users of Athena and Artemis. There seem to be some severe problem in how Athena and Artemis interact with the latest version of perl/Tk. At least a couple of people have done the very sensible thing of installing the latest version of perl/Tk and then installing my software. Unfortunately, if you do so, you will run into lots of problems. As soon as possible, I will release new versions of Athena and Artemis that will play well with the latest version of perl/Tk. Until then, the best advice I can give is to "downgrade" your version of perl/Tk. Here is a copy of a version that I believe will allow you to use Athena and Artemis fully: http://leonardo.phys.washington.edu/~ravel/misc/Tk-800.024.tar.gz If this conflicts with other programs or projects for any individual user, I apologize and, as I said, will fix the problems with Athena and Artemis ASAP. So, to summarize, Athena and Artemis currently do not work with the most recent version of perl/Tk. This is my fault not the fault of perl/Tk. The solution is either to wait for me to fix the problems or to install an older version of perl/Tk. Regards, Bruce -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Re: [Ifeffit] ... and lots of new stuff in Athena and Artemis, too!
by SCalvin100＠aol.com 31 Oct '03

31 Oct '03

Yippee!!! Many thanks to Matt and Bruce for the new releases! --Scott Calvin Sarah Lawrence College

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Ifeffit 1.2.4 Debian Linux packages
by Carlo U. Segre 31 Oct '03

31 Oct '03

Hello all: The latest version of Ifeffit is now available as a Debian packge. There is also an update package of horae 024 with a recompiled wrapper for Ifeffit 1.2.4. 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)agni.phys.iit.edu http://www.iit.edu/~segre

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RE: [Ifeffit] relation between DW factors in uranyls
by Kelly, Shelly D. 30 Oct '03

30 Oct '03

> This is in response to Shelly's post for MS references. For > linear multiple scattering, I like to use this paper: > > Hudson, EA; et. al. (1996) Phys Rev B 54(1) 156-165 > > It uses the uranyl ion specifically in this example and has a > short section in the introduction about the relations between > single and multiple scattering D-W parameters. > > Hope this is vaguely what you were looking for.... > > > Sam Hi Sam and John, I just wanted to say thank-you to the ifeffit mailing list. Sam, the reference was indeed helpful. And thanks to John for his derivation. This is what I learned about relating sigma2 values for the uranyl. For a linear uranyl moiety (UO2), where the atoms are all in a line O1-U-O2, the sigma2 values can be approximated like this: U-O1-U: sigma2-s.s. (single scattering sigma2) U-O1-U-O1-U: sigma2 = 4 * sigma2-s.s. U-O1-U-O2-U: sigma2 ~ 2 * sigma2-s.s. U-O1-O2-U: sigma2 ~ 2 * sigma2-s.s. This information has been published in Hudson et al. PRB V54 n1, pg 156 (1996). Shelly

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Coordination number
by Dave Baker 30 Oct '03

30 Oct '03

I'm interested in extracting coordination numbers from the S02 parameter in Artemis, and, as the beginner, I'm lost as to what to do. I am using two FEFF paths to describe the first shell, and have given each path its own S02 parameter. Any suggestions? -Dave ------------------------------------------------------------------------ -- North Carolina State University Dept. of Physics 2700 Stinton Dr. Box 8202 Raleigh, NC 27695 Ph: 919-515-5017 Fax:919-515-7331 email: dabaker(a)unity.ncsu.edu ------------------------------------------------------------------------ --

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RE: reference
by Webb, Samuel M. 30 Oct '03

30 Oct '03

This is in response to Shelly's post for MS references. For linear multiple scattering, I like to use this paper: Hudson, EA; et. al. (1996) Phys Rev B 54(1) 156-165 It uses the uranyl ion specifically in this example and has a short section in the introduction about the relations between single and multiple scattering D-W parameters. Hope this is vaguely what you were looking for.... Sam

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reference
by Kelly, Shelly D. 30 Oct '03

30 Oct '03

Hello All, Does anyone know of a reference that explicitly shows that sigma2 for a linear backscattering path is approximately twice a single scattering path? My example is for a uranyl moiety (UO2). The structure of this moiety is symmetric and linear with a dumbbell shape with O1=U=O2 all in a row. I need a reference that does the calculation to show that the 4 leg path (U-O1-U-O2-U) has a sigma2 value that is twice the single scattering path (U-O1-U) from one of the oxygen atoms. Thanks for your help Shelly

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one more thing...
by Bruce Ravel 30 Oct '03

30 Oct '03

Hi folks, The one very obvious change in how Athena behaves is how it plots normalized mu(E) spectra. If you dislike this new feature and would prefer to always see the normalized data as they were previously plotted, it is easy to disable by going to the preferences dialog, selecting the variable Bkg -> flatten, and setting it to false. Below is the description of this new feature from the NEWS page on my web site. B 1. FLATTENED DATA. I added a new features for plotting normalized spectra which I call flattening. In short, this works by subtracting the linear and quadratic portions of the polynomial regressed to the post-edge region of the data from the normalized data after the edge. This has the effect of shifting the oscillatory portion of the spectrum such that it oscillates about 1. That is, the flattened spectrum is presented with its baseline at 0 and it's post-edge at 1. This is purely a plotting device and has no impact on the calculation of chi(k). It can be turned on and off for a data set using a toggle button in the background removal section of the main window. Whether flattening is on or off by default is configurable in preferences dialog. Flattening is sensitive to how the post-edge line is chosen, particularly in XANES data which have a limited energy range. The idea for this feature was blatantly swiped from SixPack. -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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... and lots of new stuff in Athena and Artemis, too!
by Bruce Ravel 30 Oct '03

30 Oct '03

Hey! As a followup to Matt's announcement, I wanted to mention that the brand new Ifeffit release contains the latest versions of Athena and Artemis, both of which contain lots of new features. Here is an explanation of the new goodies: http://leonardo.phys.washington.edu/~ravel/software/exafs/NEWS Windows users can just run the updater or the installer and you will get the latest codes. Linux and other unix users can grabthe latest tarball from my web site. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Ifeffit 1.2.4
by Matt Newville 30 Oct '03

30 Oct '03

Hi Everyone, I've uploaded Ifeffit version 1.2.4 to the Ifefft web pages, and to Sourceforge.net. This version has a few long-promised fixes, and improvements. == Bug fixes: the bug of 'n_varys' not being correct is now fixed. Several of the program limits were increased (lengths of strings, number of Feff paths, etc) and better reporting of these limits. Long label lines should be handled better now in read_data() and athena. Feff6 now works on Windows. A few more bug fixes are mentioned in the ChangeLog file. == Feff6, Feffit, Autobk: these 'input-file' based programs can now all take the name of an input file with a name other than 'feff.inp', 'feffit.inp', and 'autobk.inp' as a command line argument (on Unix, Mac OS X, and Windows). On Windows, the batch files now pop up a file browser so that you can browse for a feff.inp file, and Feff6 will be run with that input file, in that directory (and similarly for feffit and autobk). == Diffkk: This has (finally!) been updated to allow f1->f2 transforms. This still needs testing, but works for a test case. Sorry for taking so long, Michel! == Mac OS X: There is now a disk image with a crude installer that will install the latest versions of ifeffit, feff6, feffit, autobk, athena, artemis, tkatoms, and a few other programs for Mac OS X (but not gifeffit or sixpack -- yet). Fink is NOT required to run these programs, but there are a few important caveats: This installer will work only with OS 10.2, requires X11 to run (the X11 beta3 from Apple works OK for me), and assumes the Apple-supplied perl 5.6 (it won't work with perl 5.8). I realize that OS 10.3 just came out (which ships with X11 and perl 5.8) -- I don't yet have it installed yet, but expect to support it relatively soon. If anyone gives this installer a try, please let me know how it works. If you want to get these programs to work with 10.3 and/or 10.2 with perl5.8, let us know: we can make it go much smoother now than in the past. == Windows: There is a full installer (30Mb) or an update (8Mb) from Ifeffit 1.2.3 that can be automatically installed. These include latest versions of athena and artemis (and ifeffit, feff6l, feffit, and autobk) are included. If you install from the update, make sure you double-click on make_bats.exe afterwards!!! == Other Announcements: As some of you may know, , my wife Julie had a baby two weeks ago. We're very happy, and everybody's doing well. But as a result I'm spending a lot less "extra time" at work these days, and it will probably stay that way. This will cut down on my ability to support Ifeffit, especially to build and fix the Windows versions which I have to do at work (though I do count it as real work, it's not always the highest priority). On the other hand, I can work on the source and Mac versions from home between diaper changes and other real work. The Windows installer and updater for 1.2.4 are much less tested than they should be: please report problems and be patient, as it will take time to fix any problems!!! I'd also like to repeat Bruce's plea for help earlier this week. It's likely that the level of support and ability to respond to problems will drop, and we really do need help. If you're using these programs as an integral part of your research, please consider what they're worth to you and what you would have to do if these programs didn't exist. If you can help, either with making releases for Windows or Macs, with program documentation or web pages, or in any other way, please contact us. As always, let us know if there are any questions or problems, --Matt

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Re: [Ifeffit] This might be a silly question....
by k-kupiecki＠northwestern.edu 29 Oct '03

29 Oct '03

Thank you so much! That's very helpful! BTW... so far I've found the Artemis manual very helpful in getting started (especially the explanation of IFEFFIT)... thanks!!!! -Kristine On Wed, 29 Oct 2003 18:44:03 -0400 Bruce Ravel wrote: > On Wednesday 29 October 2003 04:55 pm, k-kupiecki(a)northwestern.edu wrote: > > Hi, > > > > I'm also a novice with the Athena/Artemis Ifeffit software. > > > > I've read through the online documentation for both and I'm now > trying to > > go through the Cu example in Chapter 2 of the Artemis manual. > > > > Can someone please tell me where I input the following information into > > Artemis (I've tried in the fields on the Path parameter screen, but it > > gives me an error when I go to fit)? (from page 19 of the manual): > > > > We will then define extremely simple math exressions for the > > corresponding path parameters of the first shell. > > > > s02 0:1 amp > > e0 0:1 e0 > > delr 0:1 delr > > sigma2 0:1 ss > > > Kristine, > > Hmmm.... this is a little embarassing. I have to apologize for the > state of the Artemis document. It suffers rather alot right now from > bad stream-of-consciousness writing. > > My goal in the chapter on the copper fit was to walk through the steps > of an increasingly complicated fit. Start with single shell, then two > shells, then three. Then do four shells + all the necessary multiple > scattering. Then introduce the concept of multiple-data-set fitting. > As I was writing it a few months ago, I didn't want to interupt my > (ever-so-brilliant) train of thought to make a bunch of screenshots > demonstrating what I was talking about, so I tried to develop a > text-only shorthand to explain what I meant. > > The "0:1" was my shorthand for indicating that this was path number 1 > (i.e. the first one) from data set number 0 (also intended to be the > first one). Obviously confusing. Sigh. > > In an attempt to clarify the situation, I made four screenshots from > the single shell project file that gets distributed with the program. > > Point your browser at this directory: > http://feff.phys.washington.edu/~ravel/misc/ > > You will find the four screenshots I just made: > > artemis_cu1.png the view of the data > artemis_cu2.png the view of the guess and set parameters > artemis_cu3.png the view of the description of the feff > calculation > artemis_cu4.png the view of the first path > > I think this should make it clear what goes where. Note that these > shots were taken of Artemis getting ready to fit just the fist shell > of the copper data. Thus paths contained in feff0002.dat through > feff0005.dat are not included in the fit. The ones not included in > the fit are written in brown text in the list on the right side of the > window. In subsequent fits, when those included in the fit, you can > edit their parameters by clicking on them. That will display > something that looks very much like the artemis_cu4.png image, but > with the information relevant to that path. > > Taking language from those images on my web site, the bit in the > document that you are asking about would have been much better > written as: > > FEFF0: feff0001.dat > s02 = amp > e0 = e0 > delr = delr > sigma2 = ss > > That would have, perhaps, been clearer. Certainly more consistent > with the appearence of the program. And still more concise than an > entire screenshot at that point in the doc. > > > Hope that helps, sorry for the confusion, and don't hesitate to keep > asking questions on the mailing list. And, contrary to the sentiment > in your subject line, there are no silly questions, just silly > programmers. > > B > > > > -- > Bruce Ravel ----------------------------------- > ravel(a)phys.washington.edu > Code 6134, Building 3, Room 222 > Naval Research Laboratory phone: (1) 202 > 767 5947 > Washington DC 20375, USA fax: (1) 202 > 767 1697 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/ >

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This might be a silly question....
by k-kupiecki＠northwestern.edu 29 Oct '03

29 Oct '03

Hi, I'm also a novice with the Athena/Artemis Ifeffit software. I've read through the online documentation for both and I'm now trying to go through the Cu example in Chapter 2 of the Artemis manual. Can someone please tell me where I input the following information into Artemis (I've tried in the fields on the Path parameter screen, but it gives me an error when I go to fit)? (from page 19 of the manual): We will then define extremely simple math exressions for the corresponding path parameters of the first shell. s02 0:1 amp e0 0:1 e0 delr 0:1 delr sigma2 0:1 ss Thanks, Kristine Witkowski Northwestern University

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Re: [Ifeffit] Novice seeks advice
by SCalvin100＠aol.com 29 Oct '03

29 Oct '03

Oops. Scott meant to send this to the list, of course. --Scott In a message dated 10/29/03 10:21:28 AM Eastern Standard Time, ravel(a)phys.washington.edu writes: On Wednesday 29 October 2003 10:12 am, SCalvin100(a)aol.com wrote: > I would like to add to Bruces' post one other quick "reality check." > Look at Athena and see where E0 was picked there. It's possible that > for some reason you have an E0 in Athena way above the actual rising > portion of the energy spectrum, in which case Artemis is actually > doing the right thing by moving it back to the correct energy > origin. You really don't want to depend on Artemis to fix a poor E0 > choice in Athena, though, so if that is the case then you should > choose a more reasonable E0 in Athena and feed the resulting chi > file back in to Artemis. Scott, Did you send this to the list or just to me? The headers seem to suggest the latter -- in which case it is weird the Scott is referring to Bruce in the third person ;-) B

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Another stab at the data
by Dave Baker 29 Oct '03

29 Oct '03

Bruce, Thanks for the advice. I've run through the list, redone processing and started the analysis with said list in mind, and the most plausible solution is that I shouldn't be using a crystalline material for the FEFF calculation. One interesting thing (at least to my untrained eye) to note is that the shapes of the first path and the peak that I'm trying to fit (this is before any attempt at fitting) are nearly identical, but the FEFF path is shifted about 2~3 angstroms higher than the peak. The only improvement that I could muster is that the e0 variable has gone down from 80 to 50. -Dave Baker ------------------------------------------------------------------------ -- North Carolina State University Dept. of Physics 2700 Stinton Dr. Box 8202 Raleigh, NC 27695 Ph: 919-515-5017 Fax:919-515-7331 email: dabaker(a)unity.ncsu.edu ------------------------------------------------------------------------ -- On Tuesday 28 October 2003 11:00 pm, Dave Baker wrote: > I am a novice student in the EXAFS world, and I am starting to work my > way through Athena and Artemis. Currently, I'm working with amorphous > GeTe and the Atoms/FEFF runs are based on the crystalline data. I have > performed a fit in Artemis of the Ge K edge, and my e0 for three > contributing paths is exceedingly large, (-70 ~ -80 volts). Two > questions: 1.) What symptom is this an indicator of, and 2.) What are > some possible solutions? Hi Dave, Glad to see you were able to get started using the software after that very short conversation we had at X11A a couple weeks ago. I have seen this effect on occassion when, for some silly reason, I have made the Feff calculation using the wrong edge (i.e. K instead of L3 or vice versa). Another possible indication of an absurdly large e0 shift might be if the distances between atoms in the feff calculation are very different than the distances between atoms in the real material. That is, if the material used in the feff calculation is a very poor approximation of the real material. Another possibility that occurs to me from the way you phrased your question is that you are allowing e0 to float independently for each path. That's almost certainly not physically supportable. At least as a first stab at theproblem, you should use the same e0 for each path. One thing you might try is to not allow everything to vary in the fit. Try fixing e0 to be something sensible -- like 0.0. Vary all the rest of the parameters to get a sense of how the parameters behave and how well they describe the data. This sort of manual examination of the parameter space might help give you a clue of why you are getting such an odd result. HTH, B

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Novice seeks advice
by Dave Baker 29 Oct '03

29 Oct '03

I am a novice student in the EXAFS world, and I am starting to work my way through Athena and Artemis. Currently, I'm working with amorphous GeTe and the Atoms/FEFF runs are based on the crystalline data. I have performed a fit in Artemis of the Ge K edge, and my e0 for three contributing paths is exceedingly large, (-70 ~ -80 volts). Two questions: 1.) What symptom is this an indicator of, and 2.) What are some possible solutions? -Dave Baker

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contributing to the Ifeffit family
by Bruce Ravel 28 Oct '03

28 Oct '03

Hi folks, On occassion, the topic comes up of contributions to the ifeffit universe from other people besides Matt, Sam, and myself. Indeed, there have been some excellent examples centered around this mailing list. For example, a few months ago, we had a really useful discussion, including code examples, about rebinning data. As a somewhat smaller example, two fine souls responded to my request for some example data from NSLS X10C. Last week, Scott asked this: Oh, and I've been thinking. [Matt and Bruce] spend enormous amounts of time on this software, and it's a big contribution to the field. As I explained above, I'm not willing to help on the coding end, but I'd like to support the project in some way. I know Bruce has mentioned the need for more/better Athena and Artemis documentation...I was hesitant to suggest I help with that until I got more familiar with the software, but I think I'm now getting to that point. So Bruce--what is the most pressing need in that area? I'll see if I can start devoting some time to it... I thought I would answer Scott's question in public. Who knows, maybe I'll start something ;-) I will divide this up into a few categories. If you dig into any of these, we should probably communicate so that you produce something in a format that will be useful to us developers. Pure documentation ================== 1. Edit and expand upon the documentation that exists for Athena. The Athena doc is actually in pretty good shape. Most parts of the code are at least mentioned in the doc. If you are not familiar with the POD markup that is used in Athena's docs, don't worry. If you do some significant editing, I'll be happy to touch up the mark-up. 2. The Artemis document needs serious work. Pick a topic that interests you (or one of the unwritten topics in the current document) and start writing. You don't have to write in Latex. If you write in Word or some other format, all I'd ask is that you not format what you write too heavily and that you provide me with external copies of all images in appropriate formats. 3. Write a FAQ (frequently asked/answered/anticipated questions). Documentation by example ======================== One of the neat (IMHO, anyway) ways that I have documented Athena is the collection of demo projects, which are just normal Athena projects with extensive commentary in the Journal area. 1. Make more Athena projects. Improve upon the ones that are already there. 2. Make some nice Artemis projects. Even better, make a sequence of Artemis projects which demonstrate the steps one might take in building a sophisticated fitting model. Programming and related chores ============================== If you are inclined to deal with code, but don't necessarily want to dive into Athena or Artemis, here are some smaller projects. 1. Write an object-oriented module in Perl for accessing Spec data files. I could then use this in Athena. 2. Volunteer to maintain and build the Windows distribution and updates. 3. Collect examples of data from every dedicated XAFS beamline in the world. (Really, I mean it, every one.) Figure out which ones can be read by Ifeffit and which cannot. Figure out how to preprocess the ones that aren't read properly by Ifeffit and explain to us how to recognize them and how to preprocess them. 4. Think up a battery of tests. Subject Athena and Artemis to those tests soon after (or even prior to) every release. Let me know about any problems. Web-based projects ================== 1. Set up a web site for a FAQ which allows searching the FAQ for keywords. 2. Set up a web page which indexes the Ifeffit mailing list archives and allows searching by keywords. 3. Set up and administer a Wiki so everyone can participate in the process of documenting Ifeffit, SixPack, Athena, and Artemis. 4. Set up and administer a community discussion board. My inclination would be to use Slash (http://slashcode.com) which has a comination of features that I think could provide a valuable service to the XAFS community. 5. Collect and organize new material for the databases that Matt maintains which contain atoms input files and standards spectra. Well, that ought to be enough suggestions to get anyone started. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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questions
by J. M. An 28 Oct '03

28 Oct '03

On Monday 27 October 2003 03:10 pm, J. M. An wrote: >/ Dear IFEFFIT helper, />/ />/ I am a novice of IFEFFIT and would like to ask some questions about />/ fitting variables used in the program. />/ I've been trying to fit my FEFF 8 calculation result to an experimental />/ data for a bulk compound CdSe. />/ Essentially, the fitting variables, S02 and DW factor (the correlated />/ Debye model) for the first-shell, />/ are used for the fit. I can manage to fit quite nicely with those />/ variables, but the problem is that I want to use the values />/ of the resulting fitting variables as input for CdSe quantum dot />/ calculations. />/ />/ Normally, S02 and Debye keywords in FEFF are global paramaters, not />/ restricted to a single shell, so there seems to be />/ no way that I can put the fitting values obtained from the fit into new />/ FEFF calculations. />/ I was wondering if someone has experience to use bulk fitting values as />/ input in a new FEFF calculation. / I don't think I quite understand what you want to do, but here are a couple pieces of advice: 1. It is my strong preference never to introduce S02 or sigma^2 into the feff calculation when I am doing exafs analysis. It is much easier and much less confusing to use S02=1.0 and all sigma^2=0 in the feff calculation. That way, any values that you get for those parameters from a fit using ifeffit are absolute numbers and do not require that you remember what you did in feff in order to interpret the ifeffit result. 2. I do think that redoing the feff calculation might be useful at some time during the fit, but only if I have reason to believe that the *structural* parameters used in the feff calculation were in error relative to the real material. If the distance between atoms in the real material are quite different from what you used in the feff calculation, then you might worry that the phase shifts and scattering amplitudes are not as good as they might be. Given all that, I am not sure what you hope to accomplish by your new feff calculation. Hope that helps, B *********************************************************************** Thank you for the advice. The idea behind my research is (1) to extract information S02 and Sigma2 by fitting my feff result to experiment in crystal CdSe. (2) then to use this information to perform feff calculations for quantum dots CdSe of a certain shape. In other words, the info in (1) will be used as input to quantum dot calculations in (2). The reason is that no one knows how the surface terminates in the dot. To this end, I need to know reasonable fitting values of S02 and Sigma2 to be used in a feff input file. Suppose that I have obtained S02 and Sigma2 by doing (1) only for the first shell, leaving all other shells intact. (This is because in crystal CdSe, our calculated FEFF chi(k) using correlated Debye model differs from experiment for large k.) However, my problem is how we put these fitting values in (2), since SO2 and Sigma2 are global to all paths in Feff. Another complication may be that in (2) I am performing a set of calculations for different Se absorbing atomic sites. At the end, add all contribution from different Se sites to total chi(k), which is exactly what experimentalists measure. That is why I need to put resonable S02 and Sigma2 before I essentially perform quantum dot calculations. I will appreciate any further advice of yours on this, and let me know if this is not sufficient for you to understand what I intend to do. Joon Lawrence Berkeley National Lab

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questions
by J. M. An 27 Oct '03

27 Oct '03

Dear IFEFFIT helper, I am a novice of IFEFFIT and would like to ask some questions about fitting variables used in the program. I've been trying to fit my FEFF 8 calculation result to an experimental data for a bulk compound CdSe. Essentially, the fitting variables, S02 and DW factor (the correlated Debye model) for the first-shell, are used for the fit. I can manage to fit quite nicely with those variables, but the problem is that I want to use the values of the resulting fitting variables as input for CdSe quantum dot calculations. Normally, S02 and Debye keywords in FEFF are global paramaters, not restricted to a single shell, so there seems to be no way that I can put the fitting values obtained from the fit into new FEFF calculations. I was wondering if someone has experience to use bulk fitting values as input in a new FEFF calculation. Joon Lawrence Berkeley National Lab

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NSLS X10c
by Bruce Ravel 24 Oct '03

24 Oct '03

Hi folks, Last week when I was at NSLS, I had a conversation with someone about his difficulty reading data measured at beamline X10c into Athena. Unfortunately, I cannot remember with whom I had that conversation. The bottom line was that ifeffit was getting confused figuring out where the header ended and the data began in X10c's data file format. I am willing to make X10c's format a special case in Athena, but I will need some examples if I am to do so. If someone can send me a few example data files measured at X10c, that would be helpful. Thanks, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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data files for Athena
by k-kupiecki＠northwestern.edu 22 Oct '03

22 Oct '03

Hi, I'd like to start using Athena and Artemis to do some feff- fitting to my data but I'm having some problems loading in my two column data files (E (keV) & Intensity (Flourscence signal/reflectivity detector) ) of the spectra into Athena. I get the following message when I try to load the data file: ************ This file: c:/My Documents/25min_trying.txt contins data that are not monotonically increasing in energy. (check data points 101) Athena cannot import data in this state. You may sort these by energy, discading repeated points, or you may simply discard these data. ************ *If I select sort, Athena "finishes" and has the comment Error: Runtime exception I don't think there are any duplicate energies in my spectra... to give you an idea here are the first couple lines of my text file: 11.8946 0.135782452 11.8951 0.137828398 11.8956 0.137274903 11.8961 0.137603924 11.8966 0.136993206 11.8971 0.135301602 11.8976 0.139005468 Is there are particular format I need to have this file in? Thanks, Kristine Witkowski Northwestern University

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Dragon NaturallySpeaking and Athena/Artemis
by Adam Webb 19 Oct '03

19 Oct '03

Dear Ifeffit users, I have begun using Dragon NaturallySpeaking with programs such as Ifeffit and specifically Athena and Artemis. Due to strain/decay of the tendons of my wrists I have been trying to type less. I have had mixed success with Dragon NaturallySpeaking. I am using Dragon NaturallySpeaking Professional which has a large vocabulary and allows for scripting. There are times when the dictation works very well, and times when it does not work at all. I assume that as I train at it it will get better. One of the key things is that you have to know what you want to type before you type. And it works much better if you can simply talk and say a complete sentence without any pauses. My problem is that I don't always know what I'm saying even as I am saying it :-) Using the program is as much self training how to talk to a machine as it is training the machine how to understand you. Dragon NaturallySpeaking has two basic modes. Dictation mode, which I'm using to dictate this letter, simply writes whatever you say directly into the application. In this mode the program is replacing the keyboard. Command mode on the other hand, sends particular keystrokes with a verbal command. For example if I say the command "file", the file menu will be activated. I can then select the desired option. In this case Dragon NaturallySpeaking is simply sending the keys "alt+f" to the application. By writing scripts I can create commands to send whatever key combination I wish. These can be quite simple as above or complex. Athena and Artemis are quite mouse intensive. But I have begun making scripts for some of the most common commands that I use. For example, open and close project. I have also created scripts to click on the graphing keys. I don't think there are shortcut keys for these functions (?) so I had to be more creative. By using a mouse capture function to get mouse position, I could create a script to move the mouse over a button and click it. For example the command "current E" moves the mouse over the button E under the 'plot current group in' section and clicks it. So far scripting this way seems to work quite well. The difficulty arises with correction. As you dictate mistakes are made. This may be because Dragon NaturallySpeaking misunderstands you, or you have spoken word that is not in its vocabulary. It is important to correct Dragon NaturallySpeaking in order for it to learn how you speak and learn new words. This is typically done by using the "correct that" command. This brings up a dialog window which you can then use to enter the word that you meant. Once you select the word that you want then the program corrects the word in the application. However, this does not work very well with many applications including Athena and Artemis. This appears to be a failing of Dragon NaturallySpeaking. Its correction feature works very well with the included DragonPad application and mostly well with Microsoft Word but other applications are hit or miss. One of the difficulties is non-standard shortcut keys. For example, if in the application control-c does something other than copy. In this case it is necessary to write a script specifically for that application which overrides what the "copy that" function does. If anyone has any interest in using Dragon with Athena and Artemis or any other application, I would be happy to help them as I can. Or just to talk about program. I'm just learning the program myself and there is very little official support for scripting. Cheers, Adam ------------------------------------------------------ M Adam Webb Alberta Synchrotron Institute (http://www.asi-cls.ca/) 8308 - 114 Street, Suite 2080 Edmonton, Alberta, T6G 2E1, Canada Phone: (780)492-5464 Fax: (780)492-6160 Email: adam.webb(a)asi-cls.ca

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Tk804.025_beta
by Bruce Ravel 15 Oct '03

15 Oct '03

Hi everyone, Guoqiang Pan has reported problems getting perl/Tk compiled and installed on his Red Hat system. Matt and Shelly both suggested that the problem was an unset environment variable and they suggested a solution. Guoqiang has told me privately that the suggestion helped and that he was then able to compile perl/Tk. Yay! He followed Matt's suggestion of using perl's CPAN interface for installing perl Tk (i.e. do "perl -MPCAN -e shell" at the command line, then "install Tk" at the cpan> prompt). This is a fine way of installing things, but Tk is a little bit different from most perl modules in that it's purpose is to draw things on the screen using X windows. X windows has some quirks and Guoqiang ran into a common stumbling block. The installation using the CPAN interface was proceeding properly until it got to the "make test" stage of the installation, which is when a bunch of tests are run to verify that the modules were built correctly. Most of the tests involve drawing things on the screen -- unsurprising since Tk is a GUI widget set. If you are logged in as a normal user, then you, the normal user, own the X windows process and only you or those to whom you have specifically granted permission can draw on the screen. Even root cannot do so unless you allow it. So, if you became root to run the CPAN interface by typing the "su" comand or the "sudo" command, you may not be able to successfully run the "make test" stage. To allow the "make test" thing to work, you need to execute the following command BEFORE becoming root and running CPAN: xhost + localhost This allows any user logged into your computer to write to the screen under X windows when you own the X windows process. Thus, it should also allow the "make test" stage to work. Alternately, you can log out as a normal user and log back in as root. Then root will own the X windows process and the "make test" stage of the CPAN installation or Tk should proceed without a problem. The good news is that once you get Tk installed, you almost certainly will not need to update it the next time that you update Athena and Artemis. The other good news (but not for Red Hat users apparently) is that installing from an RPM sidesteps this whole issue. I use SuSE (which I have long prefered to Red Hat -- two thumbs up for German engineering!) and its perl/Tk rpm works just fine. Hope that helps, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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RE: [Ifeffit] Tk804.025_beta
by Kelly, Shelly D. 14 Oct '03

14 Oct '03

> So what did you do for perl/Tk? Did you install from a supplied RPM? > No, I didn't install perl/Tk from an RPM. I looked for one for RedHat and didn't find it. So I just grabbed a Tar ball from CPAN. It looks like I'm using version 800.025. Shelly

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RE: [Ifeffit] Tk804.025_beta
by Kelly, Shelly D. 14 Oct '03

14 Oct '03

> On Tuesday 14 October 2003 04:02 am, Guoqiang Pan wrote: > > Dear ifeffit colleagues, I would like to install the Linux version > > for Artemis in my RedHat8.0 system, as suggested in download page it > > should install first pgplot, ifeffit, and the latest version of > > perl/Tk. The first two are OK, but for perl/Tk I had some problem. I > > downloaded Tk804.025_beta.tar.gz, and unzipped the file. Using perl > > Makefile.PL to produce the Makefile file. But after type make, I had > > the problem: [root@localhost Tk804.025_beta2]# make Makefile:95: *** > > missing separator. Stop. > > > > I had tried other versions for perl/Tk, but the problem is the > > same. Please help me to solve it. Thank you very much. I attached > > the Makefile and Makefile.PL.log , the file produced after perl > > Makefile.PL > Makefile.PL.log > On this same subject, RedHat 9.0 has a broken perl installation. The environmental language variable is set incorrectly. The result is a similar error message. Using tcsh type "echo $LANG" the result should be "lang_us". You can set this variable by typing "setenv LANG lang_us". www.linuxforum.com/forums/index.php?showtopic=1481&view=new Gives some more details. I just recently installed all of these same packages on a new RedHat 9.0 system. -This was the only bump that I ran into. Shelly

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Tk804.025_beta
by Guoqiang Pan 14 Oct '03

14 Oct '03

Dear ifeffit colleagues, I would like to install the Linux version for Artemis in my RedHat8.0 system, as suggested in download page it should install first pgplot, ifeffit, and the latest version of perl/Tk. The first two are OK, but for perl/Tk I had some problem. I downloaded Tk804.025_beta.tar.gz, and unzipped the file. Using perl Makefile.PL to produce the Makefile file. But after type make, I had the problem: [root@localhost Tk804.025_beta2]# make Makefile:95: *** missing separator. Stop. I had tried other versions for perl/Tk, but the problem is the same. Please help me to solve it. Thank you very much. I attached the Makefile and Makefile.PL.log , the file produced after perl Makefile.PL > Makefile.PL.log Besr Regards, Guoqiang Pan

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odd Athena behavior on file import
by Bruce Ravel 14 Oct '03

14 Oct '03

Hi folks, An odd situation was pointed out to me this weekend that I wanted to mention here on the list. I see the problem I'll describe below on both Windows and linux and I presume it is a problem on all platforms. The "Open many files" dialog in Athena is very handy for importing large numbers of data files. However, there is a strange interaction between this dialog and folders with apostrophes in the folder name. As an example, suppose I put my data file in a folder called "Bruce's Folder". If I try to read that data file using the many-files dialog, I get a strange pop-up error message stating that the data file is a directory and refusing to import the file. Some additional and inscrutable error messages are written to standard output. Interestingly, the single data file dialog has no such problem. Thus, if you put your data in a directory that has an apostrophe (such as "Bruce's Folder") you will not be able to use the many-file import dialog. The two options are to avoid apostrophes in directory names or to read in the data one-by-one. This seems to be a bug in something from the standard perl/Tk library and not in my own code. I'll contact the appropriate person, but I cannot guarantee a fix any time soon. B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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problems with deglitching in Athena
by Carlo U. Segre 09 Oct '03

09 Oct '03

Hi Bruce: I have been using the single point deglitching in Athena and I find some strange behavior. It seems that the only thing that counts is the horizontal cross hair. This needs to be right at the vertical position of the point to be selected. The vertical cross hair does not seem to matter. This is sort of counterintuitive and it took me a while to figure out that the program was not just selecting random points on me. Perhaps, if this is a feature of PGPLOT, it should be docmented. I am using the latest version of IFEFFIT and horae on Linux. 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)agni.phys.iit.edu http://www.iit.edu/~segre

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30 element detector data in athena
by Vivek S. Murthi 07 Oct '03

07 Oct '03

Hi Matt, Bruce.. Athena could not open files from NSLS beamline X10C vax machine which has data in the form of .XFS. So, I converted it to *.dat and made it look like a dat file from NSLS beamline X 11a. Athena doesnot give me any prompt for incompatability but it simply crashes and closes. The data I have is from a 13 element detector, so there are about 38 columns of data. I am not sure if this would make Athena crash. If So, do you have any suggestions to overcome this. thnks vivek Vivek S. Murthi Graduate Research Assistant 419 Egan Center Northeastern University Boston, MA-02115 Phone: 617-373-8949 >

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Slight Problem with the new ARTEMIS
by Norbert Weiher 07 Oct '03

07 Oct '03

Dear Friends, I found a slight problem with the new ARTEMIS - I use the latest package for ifeffit (1.2.3) and HORAE (0.24). When you do a fit and look at the fit results for the current fit it seems that the program does not update all fit statistics the first time you do a fit. For example, when I switch from a single-shell fit to a dual-shell mode (from 4 to 8 variables), I get still 4 variables in the first run. When I re-calculate, it updates everything correctly. It's just for the number of variables - the rest seems to be updated in the first run. By the way: The chi-square maps are doing well. I am at the state of applying them to my systems. The GUI is horrible still, but the algorithm works. Thanks again to Matt for coding the library which does this work for me :) Cheers, Norbert -- Dr. rer. nat. Norbert Weiher (norbertweiher(a)yahoo.de) Institute for Chemical and Bioengineering - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

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Feff6l on Windows
by Matt Newville 29 Sep '03

29 Sep '03

Hi Everyone, The Feff6l executable included with the Ifeffit 1.2.3 windows installer is broken. The source is OK (and I expect the version of feff6l in Carlo's new debian packages too), but it looks like an older, broken version of the binary got included with the 1.2.2 windows distribution in late August. Anyway, I have a fixed version of feff6l.exe that runs correctly. But since running feff on Windows has always been a pain -- requiring you to use the DOS command shell -- so I also added a program (runfeff6l.exe) that pops up a file browser pops up so that you can select a feff.inp file (doesn't need to be called feff.inp, either) and will run feff6l for you. This is not a complete Feff GUI, but it is easier to use than the older executable. The feff6l.bat file and the 'feff' shortcut now point to this program. Since there were questions about (and problems with) the automatic updater, I have not yet made this an 'update'. I'd like to hear some feedback (either here or by private email) on how to deal with such small changes. Forcing people to downlod an install another 28Mb setup.exe seems sort of silly. Some of the options I see are: 1. assume the updater is working for most people, and just make this an automatic update. 2. scrap the automatic updater altogether, and just make this a new Ifeffit version. 3. make a separate installer for Feff6L. Any other suggestions are welcome. If you have Ifeffit 1.2.3 installed and want to try the new Feff6l, follow these instructions: 1. download http://cars9.uchicago.edu/ifeffit/updates/ifup_002.zip 2. unzip this into your main Ifeffit directory (probably C:\Program Files\Ifeffit or C:\Ifeffit ) 3. IMPORTANT: after unzipping this file, double-click on make_bats.exe This will re-make the batch files and shortcuts that run the programs. 4. If you're interested, more details can be found in IFEFFIT_DIR\updates\readme_002.txt For now, I'll leave this version of Feff6 in this zip file, so that you can test it out if you want but aren't forced to do so. If the consensus is to make this a regular update, I can do that easily. If having feff6l is important to you, please let me know whether these binaries work for you. Any feedback will be greatly appreciated. Thanks, --Matt

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new ifeffit and horae packages
by Carlo U. Segre 28 Sep '03

28 Sep '03

Hello All: After some time being unable to work on this (I skipped a few releases), I have Debian/Linux binary and source packages for ifeffit 1.2.3 and horae 024 for both the stable and testing releases of Debian. I can also make rpms of the two even though I have not tested these. The Debian packages can be accessed with the following lines in the /etc/apt/sources.list file. # X-Ray Software Archive deb http://fermi.phys.iit.edu/debian/woody binary/ #deb http://fermi.phys.iit.edu/debian/sarge binary/ deb-src http://fermi.phys.iit.edu/debian/woody source/ #deb-src http://fermi.phys.iit.edu/debian/sarge source/ Note, the testing archive has been commented out. Just uncomment it and comment the stable (woody) lines. Cheers, -- 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)agni.phys.iit.edu http://www.iit.edu/~segre

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IFEFFIT error messages
by SCalvin100＠aol.com 26 Sep '03

26 Sep '03

Hi Matt, Bruce, et al., Does Artemis somewhere provide any clue as to where the error was found when it says "Fit aborted due to errors in parameters and math expressions"? FEFFIT used to highlight the last line successfully read, which was helpful for finding unbalanced parentheses and the like. But I don't see an equivalent message here. --Scott

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ifeffit 1.2.3
by Matt Newville 19 Sep '03

19 Sep '03

Hi Everyone, I've just posted Ifeffit version 1.2.3. As with earlier versions in the 1.2.x series, this is a bug-fix release. The changes are: 1) setting 'path_index' now causes the given path to be the 'current path', so that 'reff', 'degen', and any parameters that might depend on them are automatically updated. 2) spline() now passes all of the arguments to pre_edge() correctly. There is now an updater program for Windows is now available. If you already have 1.2.2 installed, you do not need to download the 30Mb full installation, just the 2Mb program ifeffit_update-1.0.exe from either http://cars9.uchicago.edu/ifeffit/download.html or https://sourceforge.net/project/showfiles.php?group_id=80919 Once installed, the updater program will automatically run just before all Ifeffit applications, checking whether updates are available and installing them if desired. This should make it a lot easier to keep up-to-date with the latest versions of Ifeffit, athena, artemis, sixpack, etc... If you have any questions or trouble, let me know, --Matt

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Re: Ifeffit Digest, Vol 7, Issue 4
by Charles Bouldin 17 Sep '03

17 Sep '03

Just and FYI for the Mac OS X crowd: IBM has released their splendid optimizing C and Fortran compilers for OSX. See http://www-3.ibm.com/software/awdtools/fortran/ These are -great- compilers, and best of all, you can trivially modify standard makefiles and compile fortran programs. Definitely worth investigating. I can send a makefile for Feff to anyone interested. Haven't tried feffit or ifeffit yet, but thought others would be interested to know this, if you don't know it already.

2 1

integrating difference spectra
by Bruce Ravel 16 Sep '03

16 Sep '03

Hi folks, In response to a request from an Athena user, I am incorporating a feature that will allow the user to integrate difference spectra. I suspect that this will prove most useful for XANES studies and for XMCD studies. I was wondering if someone on the mailing list would be so kind as to send me some sample XMCD data, either in the form of raw data or as an Athena project file, so I can test this. The most useful example at this stage would be a model system -- i.e. something that demonstrates a large dichroic effect. It would also be useful if your data set has a well known value for the integral of the difference spectrum. That way I'll have a bit of confidence that my algorithm is working. Thanks in advance! B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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path-sensitive math expressions
by Bruce Ravel 05 Sep '03

05 Sep '03

Hi Matt, I have some questions about a subtle detail in ifeffit. It is possible to make a def parameter which is path sensitive in the sense that it will evaluate differently for different paths. Any def parameter which includes reff, eins(), or debye() in its math expression will be that way. Here is a simple, if slightly silly, example: def rrr = reff/10 path(1, feff=feff0001.dat, dr=rrr) path(2, feff=feff0002.dat, dr=rrr) Then show rrr will report 1/10 the R_eff of the *second* path. So here are my questions: 1. Are all def parameters reevaluated every time a new path is evaluated? Or only if the path uses the def parameter in one of its math expressions? (I think the answer is the former.) 2. Is it possible to ask ifeffit which def parameters are path sensitive? Of course, I can scan the def parameters at the level of perl to see if any of them obviously are, but ifeffit might already know that. 3. If you do show ss the value is the value of the last path evaluated. Doing show @path N show ss will indeed display the value of the def parameter appropriate to the Nth path. Is there another way of forcing ss to be evaluated appropriate to a desired path? Thanks, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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how Atoms builds clusters
by Bruce Ravel 04 Sep '03

04 Sep '03

Hi everyone, I have twice recently been asked about how Atoms converts from its input data, which is the minimal set of positions necessary to describe the crystal, to the cluster that gets reported in the feff.inp file. Since there seems to be some interest in this question, I thought I would send a message to the mailing list with the answer. That way it'll be archived and anyone can go back and look at the answer. If you've ever wondered about this, read on. If the thought never crossed your mind, this is a good moment to go on to your next email message ;-) Here is the broad outline: 1. Atoms fills out the unit cell in the first octant. By "first octant" I mean that all fractional coordinates of all positions are non-negative and less than 1. 2. Enough unit cells are stacked up like blocks to make a rhomboid large enough to entirely encompass a sphere of the radius specified by the Rmax parameter. (If you poke hard enough at Atoms, you will find a situation where it fails to create a large enough rhomboid. It's an odd situation, though, and you won't run into it if your space group is orthogonal.) 3. The fractional coordinates are converted to their Cartesian equivalents. 4. All the atoms within the rhomboid but outside the sphere are tossed. 5. The atoms are translated such that the absorber is at the origin and the list is sorted by distance from the absorber. The non-obvious part of this algorithm is the first step. To fill out the unit cell, these steps are taken: a. For each atomic position given to Atoms, apply the symmetry operations associated with the point group. These are the operations reported in the symmetry.dat output file. They are also given in the International Tables of Crystallography for each space group. b. For each position found from the point group, apply the Bravais translations, if any. c. Some of the coordinates found from applying the point and Bravais operations will fall outside the first octant, that is, there may be coordinates smaller than 0 or larger than or equal to 1. Translate those positions back to the first octant by adding the appropriate integer to the offending coordinate. d. Weed through the list of positions and throw away any repeats. For high symmetry groups, the vast majority of generated positions will be repeats. For FCC copper, for example, you will find that the point and Bravais operations generate the same point 96 times. At the end of step 1, you have the contents of the P1 output file. That is, you have a description in fractional coordinates of the entire contents of the unit cell. For step 2 above, it is much easier to use the fractional coordinates to stack up unit cells to make the rhomboid. The unit cell in the +x direction is made by adding 1 to all the x coordinates. The unit cell in the -y direction is made by subtracting 1 from all the y coordinates. And so on. The conversion to Cartesian coordinates is where the lattice constants and angles come into play. This is a tensor transform where the non-zero elements of the metric tensor are functions of a, b, c, alpha, beta, and gamma. This tensor is discussed in Volume A of the International Tables and in many crystallography textbooks. The geometrically inclined could probably derive it on the back of an envelope. Or see the subroutines Xray::Xtal::Cell::make and Xray::Xtal::Cell::metric in the file Xtal.pm from the Atoms distribution. The last interesting detail is how the absorber atom is chosen. In a space group of high symmetry, there may well be several examples of the absorber in the unit cell. Atoms chooses the one that is closest to the center of the unit cell, i.e. the one closest to (1/2, 1/2, 1/2). This choice minimizes the size of the rhomboid needed to encompass the sphere of radius Rmax. Now, wasn't that fascinating? B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Phase and Amplitude Correction
by Ian Drake 28 Aug '03

28 Aug '03

Hi Matt, I wanted to follow up on a suggestion by Grant Bunker (Aug.4th). He proposed that I look into doing both a phase and amplitude correction of the data as opposed to doing only a total phase correction. How might I achieve this using IFEFFIT commands? Thank you for your help, Ian Drake ***************************** UC Berkeley Dept. of Chem. Eng. Graduate Student Advised by Dr. Alex Bell Heterogeneous Catalysts ******************************

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and new features in sixpack
by Webb, Samuel M. 26 Aug '03

26 Aug '03

Hi all... As a follow up to the follow up to Matt and Bruce's announcements.... There have also been a lot of new features written into sixpack now as well, also as a response to a lot of useful input from everyone at XAFS12. The latest incarnation of these changes is included in the latest IFEFFIT installer. The continuing saga of updates can be always be found on the sixpack webpage (http://www-ssrl.slac.stanford.edu/~swebb/sixpack.htm) including source code. Thanks to everyone the last few months that have made suggestions for improvements and catching errors. I hope to make some more major renovations to some of the fitting interfaces in the coming months so those of you who are interested can keep an eye out for them. Thanks! Sam

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and new versions of Athena and Artemis as well
by Bruce Ravel 25 Aug '03

25 Aug '03

Hi folks, As a follow-up to Matt's email, the new release of ifeffit for Windows contains the latest versions of Athena and Artemis. The source code tarball for unix and Mac OSX users can be found on my web site or downloaded using the horae_update script after you have compiled and installed the new version of ifeffit. These new releases contain many improvements which are summarized here: http://leonardo.phys.washington.edu/~ravel/software/exafs/NEWS Included are lots of features responding to useful input that I received both at the XAFS conference in Malmo and at this summer's EXAFS workshop at the NSLS. Thanks to everyone who contributed useful feedback, comments, and suggestions. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Ifeffit 1.2.2
by Matt Newville 25 Aug '03

25 Aug '03

Hi Everyone, I've just posted version 1.2.2 of Ifeffit. This is mostly a bug-fix release, and the core library has no new functionality. The major improvements are that 1) 'reff' now works well in all path parametr definitions and 2) feffit() fits in k-space correctly include the k-weighting. The build procedure from sources for linux and Mac OS X are also slightly better. More details on the changes to the core library are below. The windows installer includes the latest versions of athena, artemis, and sixpack, each of which has several improvements. Thanks to Bruce and Sam for getting this release together! Let me know if there are any questions or problems. Thanks, --Matt Changes from v. 1.2.1: bugs: - fixed error with k-space feffit() fitting so that k-weighting is now really used!! - fixed error with using reff in defined math expressions - increased size of math expressions to 256 operations/values. - changed restraint mechanism to work slightly better with multiple data sets - fixed error in read_data() that allowed core-dumps when reading files larger than the maximum array size. build improvements: - switched configure to use autoconf 2.53, including 'newer' automated searches for fortran libraries, setting default f77 compiler to g77, which should help builds on Mac OS X. - removed fortran subdirectory -- an existing, working fortran compiler is needed to build ifeffit. - fixed iconf_pgplot to check that PGPLOT directories listed in the PGPLOT make really exist (and are directories) before including them in the link arguments. - upgraded to readline 4.3 - upgraded python installation to use Pmw 1.1

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[Ifeffit] compiling feff with g77 on linux : Error opening file, s2_em.dat in module sigem
by jroux 21 Aug '03

21 Aug '03

I solved a small problem of portability of feff under linux/g77 for a friend. %< - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Error opening file, s2_em.dat in module sigem Fatal error STOP CHOPEN statement executed %< - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - g77 is usually compiled so that the maximum fortran unit number is 99. Unit numbers 111 112 and 113 are used in the feff code this is OK for some compilers but NOT pristine g77 and should be replaced by some lower numbers. I tried 91 92 93 and this fixes the problem. -- Jacques Roux, (jroux(a)cnrs-orleans.fr) CNRS-ISTO, 1A rue de la Férollerie 45071 Orléans cedex 2 tel: (33|0) 238 25 53 99

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Global parameters mapping with EXAFS
by Wojciech Gawelda 19 Aug '03

19 Aug '03

Hi, Recently I have come across some publications (Chance, et al., Biochemistry, 1996, 35, 9014-9023) where people have used global parameter mapping techniques with EXAFS in order to refine the obtained metal-ligand bond distances. If Im right the code they developed was called AUTOFIT 1.0. Does anyone of you know whether this code is freely available on the web? Or if not, does anyone of you know about similar codes which are being used in EXAFS analysis. Please let me know about this issue and help me to find out more about this approach. Have a nice day! Wojciech Gawelda ********************************************************************* Wojciech Gawelda Institut de Physique de la Matière Condensée Université de Lausanne IPMC-BSP CH-1015 Lausanne-Dorigny, SWITZERLAND Tel.: +41 (21) 692 3669 Fax.: +41 (21) 692 3635 E-mail: Wojciech.Gawelda(a)ipmc.unil.ch WWW: http://www.unil.ch/ipmc/docs/mc/wg/address.html *********************************************************************

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Re: Ifeffit Digest, Vol 6, Issue 6
by Grant Bunker 19 Aug '03

19 Aug '03

Scott - You could bridge the gap by using VirtualPC until an installer is constructed. That has the added benefit that you can also run windows xp or 2000 pro and PC linux (redhat, debian) simultaneously with OSX. It makes for a very flexible system, you can run almost anything, and furthermore the actions on the PC can be controlled by applescript on the mac side. On a fast mac with lots of memory, speed is adequate for most purposes, and the more you run it the faster it gets (instruction cache). I do these things my tibook and it works fine. A dual processor G5 should really work well. best wishes - grant bunker On Tue, 19 Aug 2003 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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. Decision time... (SCalvin100(a)aol.com) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 18 Aug 2003 20:31:23 EDT > From: SCalvin100(a)aol.com > Subject: [Ifeffit] Decision time... > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: <c5.370ac25e.2c72c9db(a)aol.com> > Content-Type: text/plain; charset="us-ascii" > > Hi all, > > I'm very pleased to see all the activity on the list regarding an IFEFFIT > installer for OS X, and I appreciate very much the thought that has gone into > this issue. Unfortunately, decision time is upon me. I need to decide within a > day or two whether to go with Macs or PCs in my new faculty position. If someone > can tell me there will be some sort of installer (either requiring Fink or > not) by September 15, I'll go with Macs. If not, I'll have to go with PCs. > > --Scott Calvin > Sarah Lawrence College >

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Decision time...
by SCalvin100＠aol.com 18 Aug '03

18 Aug '03

Hi all, I'm very pleased to see all the activity on the list regarding an IFEFFIT installer for OS X, and I appreciate very much the thought that has gone into this issue. Unfortunately, decision time is upon me. I need to decide within a day or two whether to go with Macs or PCs in my new faculty position. If someone can tell me there will be some sort of installer (either requiring Fink or not) by September 15, I'll go with Macs. If not, I'll have to go with PCs. --Scott Calvin Sarah Lawrence College

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problem on MACOSX
by Stefano Ciurli 07 Aug '03

07 Aug '03

Dear all, when i try to compile the ifeffit program, the system does not find f2c_comp and I do not know how to install it using fink. Then, if i substitute f2c with f77, I get the following error message: How do I solve this? Regards Stefano Ciurli Making all in test gcc -g -O2 -o ifftest1 ifftest1.o ../lib/libifeffit.a -L/sw/lib/pgplot -L/sw/src/root-pgplot-5.2-5/sw/lib/pgplot -lpgplot -L/sw/lib -lpng -lz -L/usr/X11R6/lib -lX11 -framework Foundation -framework AppKit -lm ld: warning -L: directory name (/sw/src/root-pgplot-5.2-5/sw/lib/pgplot) does not exist ld: Undefined symbols: _main _do_lio _e_wsle _s_cmp _s_copy _s_stop _s_wsle _do_fio _e_rsfi _e_wsfi _i_indx _s_cat _s_rsfi _s_wsfi _e_wsfe _s_wsfe _G77_getenv_0 _f_inqu _e_rsfe _s_rsfe _z_exp _f_clos _f_open _e_rsle _s_rsle _z_sqrt _do_uio _e_rsue _s_rsue make[3]: *** [ifftest1] Error 1 make[2]: *** [all-recursive] Error 1 make[1]: *** [all-recursive] Error 1 make: *** [all-recursive-am] Error 2 -- ____________________________________________ Stefano Ciurli Professor of Chemistry Department of Agro-Environmental Science and Technology University of Bologna Via Fanin 40 I-40127 Bologna Italy Phone: +39-051-209-6204 Fax: +39-051-209-6203

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Re: [Ifeffit] What differences are there between Athena and AUTOBK backgrounds?
by SCalvin100＠aol.com 06 Aug '03

06 Aug '03

Thanks, Matt. I hadn't realized I wasn't using the most recent version of AUTOBK. Of course, now I'll be using IFEFFIT (via Athena), so it doesn't matter... --Scott

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[Ifeffit] What differences are there between Athena and AUTOBK backgrounds?
by Scott Calvin 05 Aug '03

05 Aug '03

Hi all, Today I tried making Athena perform exactly the same background subtraction as AUTOBK 2.61 (all parameters the same, working on the same data, using the same theoretical standard, etc.). I then let FEFFIT take the chi(k) data for each and perform a Fourier transform. When I did this, AUTOBK would always generate a very low r (< 0.2 angstroms) peak of significant amplitude that was nearly absent in the Athena background. There were other subtle differences as well, but that one stood out. Of course, a peak that low in r should have no effect on the fit, but it made me curious--were substantive changes in the background subtraction algorithm made when AUTOBK was incorporated into IFEFFIT? --Scott Calvin Sarah Lawrence College

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Phase Correction using IFEFFIT
by Ian Drake 04 Aug '03

04 Aug '03

Hi Matt and XAFS community I am interested in the details of how IFEFFIT handles phase correction. I asked a similar question in April, but have only now begun to address its use in my work. In your response to my April question, you described how to do a central atom phase shift (without a FEFF path) and a combined central-atom and scattering-atom phase-shift (using a particular FEFF path). In the case of the combined central-atom/scattering-atom phase-shift, is the Chi(k) multiplied by exp(i*Phase(Central-atom)) and exp(i*Phase(scatterer)) before FFT? If this is true, how can I correct for the scattering atom phase shift "only" as has been described by Lee and Beni (Phys. Rev.B, 15, 1977, pg 2862) and Vaarkamp (Cat. Today, 39, (1998), pg 271). At this time, my particular interest is in attempting to identify clearly next-nearest neighbors in the RSF before attempting to do fitting. It is my hope that a positive identification of the next-nearest neighbor by means of IM analysis/ and or k-weighting will add validity to my final fitting results. Thank you for your help, Ian Drake

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phase corrections
by Grant Bunker 04 Aug '03

04 Aug '03

Following Bruce's commentary - it is indeed true that if you have sufficiently heavy backscatterer (think Au or Pt, or even Ag/Pd) the modulations in the backscattering phase and amplitude will mess up your transform peaks, as Ian suggests. Basically you get "sideband modulation" of your transform peaks. To get rid of them you need to not only do a phase correction, but also an amplitude correction (divide out the wiggles). I thinkd oing one without the other doesn't actually make a lot of sense since they are related (because the real and imaginary parts are related by kramers-kronig relation the phase and amplitude are connected). Obviously this is not very difficult to do - I put it into the VAX version of the UW programs in 1985 but that was dropped from the simplified UW/NRL version later. Short term, it would be very easy to do by exporting from ifeffit and using any data massaging program that knows complex numbers. thanks - grant On Mon, 4 Aug 2003 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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: Phase Correction using IFEFFIT (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 4 Aug 2003 09:56:14 -0400 > From: Bruce Ravel <ravel(a)phys.washington.edu> > Subject: Re: [Ifeffit] Phase Correction using IFEFFIT > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <200308040956.14156.ravel(a)phys.washington.edu> > Content-Type: text/plain; charset="iso-8859-1" > > On Saturday 02 August 2003 04:32 pm, Ian Drake wrote: > > At this time, my particular interest is in attempting to identify clearly > > next-nearest neighbors in the RSF before attempting to do fitting. It is > > my hope that a positive identification of the next-nearest neighbor by > > means of IM analysis/ and or k-weighting will add validity to my final > > fitting results. > > Well... I don't know what an "RSF" is or what "IM analysis" is, but I > think I can suggest a way to isolate the scattering atom phase shift > in a way that requires only a small amount of work and can be used > with either ifeffit or artemis as they exist today. > > The second column of the feffNNNN.dat file is the central atom phase > shift. The third and fourth are the scattering atoms magnitude and > phase. Copy your feffNNNN.dat file of interest to another name, say > feff_next_neighbor_no_caps.dat. Edit the new file, replacing the > second column with zeros. Read this into ifeffit or artemis and use > it as the path for phase correction. In artemis, this is done in the > data view using the pull down menu labeled "Path to use for phase > correction". Obviously, you should choose your edited path. In > artemis, you may need to set the amplitude for this path to zero so > that it doesn't really get used in a fit. > > That said, it's not clear to me how phase correction will really do > what you seem to want. It seem unlikely to me that the signal beyond > the first shell will magically become clear simply by doing phase > correction. If the signal is a superposition of various scatterers > before phase correction, it will still be a superposition of various > scatterers afterwards. Removing the scattering atom phase shift does > not affect the terms in the EXAFS equation that make peaks in a > Fourier transform broad, nor does it magically separate signals which > contribute similar Fourier components. Understanding how various > paths contribute similar Fourier components is the reason that Artemis > allows you to easily overplot data with the Fourier transforms of > various paths. Then you can inspect the contributions from each path > before setting up your fitting model. But if playing tricks with > phase correction helps *you*, then great! That is why Artemis allows > you to do this. > > B > > > > -- > Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu > Code 6134, Building 3, Room 222 > Naval Research Laboratory phone: (1) 202 767 5947 > Washington DC 20375, USA fax: (1) 202 767 1697 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b, X24c, U4b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.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 6, Issue 2 > ************************************* >

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IFEFFIT and PGPLOT on linux
by Kelly, Shelly D. 31 Jul '03

31 Jul '03

Hi Matt, Yesterday, I installed PGPLOT and IFEFFIT from the tar ball on your web page on a clean (no previous installation of any of the XAFS software) Red Hat linux box. I used your script to install PGPLOT and was pleased that it worked just as expected. I had one small issue. When I tried to 'make' IFEFFIT, I got an error message saying that there was nothing for make to do. I realized that the configure step for IFEFFIT was writing out a Makefile but that the current directory had both a makefile and a Makefile. One makefile with a lowercase m and the other with a capital case M. So I removed the makefile and then IFEFFIT installed properly. Then I used the Horae script to install Ravel-ware, without any trouble. Overall the installation went really well...Good going. Shelly Kelly

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Re: [Ifeffit] Self-Absorption Corrections
by Francois Farges 30 Jul '03

30 Jul '03

hi all, Here is a gif of Nb2O5 at Nb K-edge and TiO2 at Ti K-edge. Both collected withb same geometry and detectors and same BL (SSRL 11-2). Fluo was collected at 90° to the beam (while transmission data was collected on the exact same sample). both spectra are normalized. Is there not any remaining self-absorption in the fluo spectrum for Nb2O5, despite data collected at 90° ?? (while TiO2 sounds fine, as Troeger predicted ?). thank for your expertise ! -- Francois FARGES Laboratoire des Géomatériaux Université de Marne la Vallée 5 Bd Descartes-Champs S/Marne 77454 Marne la Vallée cedex 2 TEL: 01 49 32 90 57 from outside France: +33 1 49 32 90 57 FAX: 01 49 32 91 37 from outside France: +33 1 49 32 91 37

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Self-Absorption Corrections, Wavelet Transforms
by Matt Newville 29 Jul '03

29 Jul '03

Hi Everyone, There were several conversations around the XAFS 12 conference on self-absorption corrections for EXAFS. It would be nice to add such corrections (and others, like for deadtime corrections) to Ifeffit. Corwin Booth (at LBL lab, Berkeley) presented a very nice procedure for making these corrections for EXAFS at the conference, improving the work of L. Troger, et al from the mid 1990's. Corwin just sent me the Fortran source code for his program so that it might be included in Ifeffit, and is letting me pass it on. I put the source code (with a Unix Makefile and some instructions) at http://cars.uchicago.edu/ifeffit/contrib/sabcor.tar.gz with a README at http://cars.uchicago.edu/ifeffit/contrib/README.SABCOR I'd be interested in hearing others opinions on this topic, and whether this should be included in Ifeffit. A self-absorption correction that worked better for XANES would be useful too. If you've thought about self-absorption corrections or have some data affected by self-absorption corrections, please check out Corwin's code and let us know what you think of this. Speaking of things to check out, Francois Farges recently created a web page discussingCauchy Wavelet transforms of EXAFS data at http://www.univ-mlv.fr/~farges/wav/ The site includes MATLAB code and references. These transforms are very interesting and I recommend checking out this stuff. There was also a recent email from Harald Funke sent to many people about a different code for Wavelet transforms. If I get permission from Harald, I'll post these codes too. Related to all this, I added a 'Contributions' page to the Ifeffit Web Pages, for "contributions and/or things to consider for XAFS analysis and Ifeffit". Currently, this has links to Corwin's self-absorption correction code, and Francois' Wavelet web page. If anyone has any suggestions for other things to add, let me know. Thanks, --Matt

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compiling ifeffit with pgplot on unix
by Bruce Ravel 28 Jul '03

28 Jul '03

Hi folks, The other day a user of ifeffit on linux asked a question that I have seen several times now and so thought it would be prudent to explain the situation on the mailing list. It is fairly easy to get confused about the sequence of how things must be installed when installing ifeffit on a unix machine for the first time. The explanation below only applies to unix users (including, but not limited to, linux users) and does not apply to MS Windows users. (The situation is different for OSX users, as well, as indicated by last week's flurry of email.) When installing this stuff for the first time on a unix machine, the correct sequence is: 1. install pgplot 2. install ifeffit 3. install Atoms, Athena, Artemis, GIfeffit, and/or SixPack The easiest way to install pgplot is to use the PGPLOT_install script that Matt supplies with the ifeffit source code tarball. Just unpack the ifeffit tarball, cd into the build directory, and do ~> sh PGPLOT_install before doing the "./configure; make; make install" incantation. This script will try very hard to fetch the pgplot tarball from the web. Once downloaded, it will unpack it, compile it, and install it automagically. Once this is done, go ahead and install ifeffit. In the future, when you upgrade ifeffit, it should not be necessary to reinstall pgplot (unless, of course, you have done something to change things on your computer in the interim). When pgplot is installed correctly, the "./configure" step on the installation will end with a message that says something like this: === === ifeffit 1.2.1 Configuration Results: === linking to PGPLOT with: -L/usr/local/pgplot -lpgplot -lpng -lz -L/usr/X11R6/lib -lX11 === === ready for next step: type 'make' then 'make install' Note that in the second line it has correctly identified the location of the pgplot installation and its library. It has also identified several other libraries necessary for drawing stuff to the screen under X. If pgplot is not found on your computer, "./configure" will end with a message like this: === === ifeffit 1.2.1 Configuration Results: === linking to PGPLOT with: /home/bruce/codes/ifeffit-1.2.1/src/pgstub/libnopgplot.a === === ready for next step: type 'make' then 'make install' Note that, in this case, the ifeffit library will be linked to something called `libnopgplot.a'. This is a stub that allows ifeffit to continue working as a data analysis tool even in the absence of pgplot. That is, you will still be able to import and export data, do background removals, and so, but you will not be able to plot stuff. This seems like a good decision that Matt made -- that is, it seems appropriate that ifeffit should still be functional even in the absence of pgplot. Athena and Artemis, however, will not function in the absence of pgplot. If pgplot was not found and you did not notice that ifeffit was linking to libnopgplot.a, then you will not realize that there is a problem until *after* you have installed one of the GUIs and tried to run them. At that point, the program will fail with a variety of cryptic error messages like so: Can't load '/usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi/auto/Ifeffit/Ifeffit.so' for module Ifeffit: /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi/auto/Ifeffit/Ifeffit.so: undefined symbol: pgqndt_ at /usr/lib/perl5/5.8.0/i386-linux-thread-multi/DynaLoader.pm line 229. at /usr/bin/athena line 55 Compilation failed in require at /usr/bin/athena line 55. BEGIN failed--compilation aborted at /usr/bin/athena line 59. The common feature of these error messages is the failure to find symbols that begin with the letters "pg", as in the 5th line of the error message I replicated above. If you run into this situation, the thing to do is to go back to the beginning. Install pgplot and make sure that it got installed correctly. Then build ifeffit *from scratch*. It is not enough just to install pgplot. You MUST rebuild ifeffit after installing pgplot. Once ifeffit it rebuilt, go ahead and install one or more of the GUIs. Again, it is insufficient just to rebuild ifeffit and not to rebuild the GUIs. If you are careful to follow the procedure of installing pgplot, then ifeffit, then GUIs, you should find that everything will work as advertised. And finally, if you have any questions or suggestions regarding installation, don't hesitate to ask them here on the mailing list. If you ask questions on the mailing list, then everyone can benefit by the answer. HTH, Bruce P.S. Carlo Segre is kindly packaging ifeffit into Debian package files. This is a *great* way for people to help out with the ifeffit project without needing to write code. If any of you are users of Red Hat, SuSE, Mandrake, Connectiva, or any other linux distribution (such as the über-cool Gentoo) and wanted to contribute packages guaranteed to work on those systems, that would be great! Just let me or Matt know and we will help you get started. The same would be true for anyone using any of the commercials unixes (Solaris, SGI, etc.) which have their own packaging systems. -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

2 1

status: potential surface scanning
by Norbert Weiher 28 Jul '03

28 Jul '03

Dear friends, just a small update for the potential scanning stuff: It works fine for one shell. Really straightforward thanks to the ifeffit() calls. Some corrections and I can provide you the program ;) But there is one little thing I am thinking about, which is fairly general, I think: If I just have one shell, everything is fine. The program iterates through all possible variable combinations. But... if I have two shells I just manage to let him vary the shells independently. I know there must be a way to tell the algorithm that if there are 2 shells it needs to vary each of the eight parameters against each other and not two times the four from each shell. I know there are some good PERL hackers around. So do you have an idea how to do this? Recursion shurely helps - I experimented a lot with it but it still does not do what I need it to do. Just for your convenience: I stored the parameters in an array of hashes, so that I can have something like $shell[0]{E0} = $something $shell[0]{dr} = $somethingelse... So the loop for one shell is just looping through the hashkeys of element 0 of this array... Thanks for your suggestions. Cheers, Norbert -- Dr. rer. nat. Norbert Weiher (norbertweiher(a)yahoo.de) Laboratory for Technical Chemistry - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

3 2

Re: [Ifeffit] Getting started in OS X...
by dean_hesterberg＠ncsu.edu 23 Jul '03

23 Jul '03

Hello, I just wanted to echo Scott's sentiments. If someone has the time and energy to create for the Mac an executable version of the Artemis/Athena/IFEFFIT programs (and keep them updated), I'd also be very grateful. Being unfamiliar with Unix, I experienced the same problems as Scott in trying to get the programs up and running on my Mac. So, I bought a PC laptop specifically for doing data analysis with these very nice programs. Dean Hesterberg ************************************************** Hi again, > >OK, I've reached a conclusion. For someone not currently using the >open source UNIX tools and the like on the Mac, the project of >getting Artemis, Athena, and IFEFFIT up and running is immense, >because it means getting a large amount of additional infrastructure >in place. Consider: Fink is required. Once Fink is installed, the >x-free87-base package is required. That package, in turn, requires >downloading 12 separate files (one-by-one, as far as I can tell). And >that's just one part of a part of what is required (g77, pgplot, >perl...). My estimate is that, with my lack of experience, it would >take me a week full-time to get all this stuff working right. That's >not a problem, of course, for people who already do development on >the Mac and have most of this stuff set up anyway, or at least find >uses for it other than getting the EXAFS packages to run. But it's >too much of a time investment for me, and I suspect that the same is >true for a lot of others in the field. > >So I'm going to scrounge a pc from somewhere, transfer my data files >>from the Mac, and download the executable there. > >If at some point an executable appears for the Mac, I will thank the >authors profusely...I realize that no one is getting paid to work on >this! > >--Scott Calvin >Naval Research Lab >Code 6344 >_______________________________________________ >Ifeffit mailing list >Ifeffit(a)millenia.cars.aps.anl.gov >http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit ------------------------------------------------------ DEAN HESTERBERG Associate Professor Department of Soil Science College of Agriculture and Life Sciences North Carolina State University Box 7619 (3235 Williams Hall) Raleigh, NC 27695-7619 E-mail: dean_hesterberg(a)ncsu.edu FAX: (919) 515-2167 tel: (919) 513-3035

7 14

Problems with Reference Paths
by Norbert Weiher 14 Jul '03

14 Jul '03

Cheers friends, now a short question concerning reference paths calculated by FEFF (I use FEFF8.1): I have a series of spectra of catalysts containing V,P and O. Data was taken at the V K edge. I know from literature, that the first coordination shell should contain some 5-6 O atoms. The problem (and this is really the first time I ever had problems with this) is that ifeffit (V 1.2.1) is not capable of fitting even the first shell. As it works fine for model systems, e.g. Au foil, I wonder if I have problems with the calculation of the references... As first try, I re-calculated the feffxxxx.dat files with the SCF flag turned on (which I never used before for the EXAFS) - the problem persisted. Has one of you experienced similar problems and knows how to come over? Norbert -- Dr. rer. nat. Norbert Weiher (norbertweiher(a)yahoo.de) Laboratory for Technical Chemistry - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

3 2

Scanning of "Potential Surfaces" in EXAFS
by Norbert Weiher 11 Jul '03

11 Jul '03

Hi folks, first of all thanks to all of you who attended the XAFS XII for an interesting conference with lots of input and new ideas. But now to my question: I have been guessing for a long time of doing an algorithm of doing some kind of potential surface scanning when doing an EXAFS fit. This procedure has been known in e.g. ab initio codes like GAUSSIAN for a long time and can be used to check if you are really in a global minimum on the potential surface. As EXAFS analysis is the ultimate search for a global minimum in the parameter space, but you never know if you really end up there, I was planning to do such kind of investigations. However, before I start off with wild coding :) I want to have more opinions on this topic. Here are my main points speaking for this kind of algorithm: 1) Computer power is quite fast now - and ifeffit is also really fast in computing the fit quality if you do not guess any variable (which you don't need in this case as you vary the parameters by your own). 2) In cases where you would expect large correlations between certain variables (e.g. when you have overlapping shells at nearly the same distance), one could systematically investigate the influence of small changes in the parameter space on the fit. That's it - now I am really keen on knowing what you think of this idea. Cheers, Norbert -- Dr. rer. nat. Norbert Weiher (norbertweiher(a)yahoo.de) Laboratory for Technical Chemistry - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

3 2

failure notice
by MAILER-DAEMON＠mail.hive.nj2.inquent.com 10 Jul '03

10 Jul '03

Hi. This is the qmail-send program at mail.hive.nj2.inquent.com. I'm afraid I wasn't able to deliver your message to the following addresses. This is a permanent error; I've given up. Sorry it didn't work out. <arnold(a)beryldshannon.com>: user is over quota --- Below this line is a copy of the message. Return-Path: <ifeffit(a)millenia.cars.aps.anl.gov> Received: (qmail 28262 invoked by uid 109); 10 Jul 2003 22:44:38 -0000 Delivered-To: beryldshannon.com-sales(a)beryldshannon.com Received: (qmail 28241 invoked from network); 10 Jul 2003 22:44:37 -0000 Received: from unknown (HELO COMPUTERNAME) (24.191.167.224) by 205.178.180.9 with SMTP; 10 Jul 2003 22:44:37 -0000 From: <ifeffit(a)millenia.cars.aps.anl.gov> To: <sales(a)beryldshannon.com> Subject: Re: Application Date: Thu, 10 Jul 2003 18:44:37 --0400 Importance: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MSMail-Priority: Normal X-Priority: 3 (Normal) MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="CSmtpMsgPart123X456_000_000589E5" This is a multipart message in MIME format --CSmtpMsgPart123X456_000_000589E5 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Please see the attached zip file for details. --CSmtpMsgPart123X456_000_000589E5 Content-Type: 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1 0

failure notice
by MAILER-DAEMON＠mail.hive.nj2.inquent.com 10 Jul '03

10 Jul '03

Hi. This is the qmail-send program at mail.hive.nj2.inquent.com. I'm afraid I wasn't able to deliver your message to the following addresses. This is a permanent error; I've given up. Sorry it didn't work out. <arnold(a)beryldshannon.com>: user is over quota --- Below this line is a copy of the message. Return-Path: <ifeffit(a)millenia.cars.aps.anl.gov> Received: (qmail 28325 invoked by uid 109); 10 Jul 2003 22:44:41 -0000 Delivered-To: beryldshannon.com-webmaster(a)beryldshannon.com Received: (qmail 28311 invoked from network); 10 Jul 2003 22:44:40 -0000 Received: from unknown (HELO COMPUTERNAME) (24.191.167.224) by 205.178.180.9 with SMTP; 10 Jul 2003 22:44:40 -0000 From: <ifeffit(a)millenia.cars.aps.anl.gov> To: <webmaster(a)beryldshannon.com> Subject: Re: Movie Date: Thu, 10 Jul 2003 18:44:40 --0400 Importance: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MSMail-Priority: Normal X-Priority: 3 (Normal) MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="CSmtpMsgPart123X456_000_00059887" This is a multipart message in MIME format --CSmtpMsgPart123X456_000_00059887 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Please see the attached zip file for details. --CSmtpMsgPart123X456_000_00059887 Content-Type: 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Using restraints in IFEFFIT
by Norbert Weiher 10 Jul '03

10 Jul '03

Hello, it's me again, it was a pleasure for me to hear that IFEFFIT can now handle restraints. I read the documentation on handling them on the IFEFFIT homepage but one thing is still unclear: I see how you can say that a value should be near some number you know from other methods. But how do I apply a range? Of course, I could always use the midpoint of the restraint interval and use the way described - but can you do it in other ways? The last question concerns the weighting factor: Let's keep with Matt's example of setting a restraint on a distance to 2.54. If I use the weighting of 0.01 shown in the example, what would be the max. and min. values the fit can run to? Is it +/- 1 % deviation or something else? Cheers, Norbert -- Dr. rer. nat. Norbert Weiher (norbertweiher(a)yahoo.de) Laboratory for Technical Chemistry - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

2 1

Virus Found in message "Application"
by Joe 10 Jul '03

10 Jul '03

Norton AntiVirus found a virus in an attachment you (ifeffit(a)millenia.cars.aps.anl.gov) sent to Joe. To ensure the recipient(s) are able to use the files you sent, perform a virus scan on your computer, clean any infected files, then resend this attachment. Attachment: your_details.zip Virus name: Multiple viruses found. Please see individual log messages. Action taken: Clean failed : Quarantine succeeded : File status: Still contains 1 infected items

1 0

Re: Ifeffit Digest, Vol 5, Issue 4
by Grant Bunker 09 Jul '03

09 Jul '03

In regard to global fitting, there are much better algorithms than a simple grid search, something we stared with the 70's. More recently I have had some good results with a very simple genetic algorithm called "differential evolution" by storn and price. It seems to be faster than simulated annealing, and it has the advantage of being very robust. It behaves well with hard constraints (e.g. integer programming) included by penalty functions (or if you like, terms incorporating a priori knowledge, from a bayesian point of view). It also looks to me like it would be trivial to parallelize for using multiple processors. I think the easiest thing to implement in feffit however would be simply to do a series of minimizations with (say, 1000) random starting points in the parameter space. This would just entail wrapping the minimization in a loop, and adding a way to summarize the results. Minimizations starting at differentpoints may end up in the same or different "attractors". If those corresponded to bad fits, throw them out. If they are adequate fits, keep them. Quite possibly more than one attractor could fit the data adequately. A cluster analysis of the results should indicate whether different solutions are equivalent (belong to the same attractor) or not. I don't think this should be very hard to do. Of course it easy to suggest that other people do the work, so I've been playing with these approaches myself using mathematica as my sandbox. The minimization code in feffit would have to be robust enough that it would give up gracefully (not crash) if it became numerically unstable. I think it should be fast enough that a global solution could be obtained in a couple of hours on a modern machine. If not, it could be done in an intrinsically parallel way on multiple machines. thanks - grant On Tue, 8 Jul 2003 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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: ARE: [Ifeffit] Re: Ifeffit Digest, Vol 5, Issue 1 > (Bruce Ravel) > 2. Re: Estimating error in XAS (Scott Calvin) > 3. Re: Re: Estimating error in XAS (Matt Newville) > 4. Re: Estimating error in XAS (Scott Calvin) > 5. Scanning of "Potential Surfaces" in EXAFS (Norbert Weiher) > 6. Re: Scanning of "Potential Surfaces" in EXAFS (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 7 Jul 2003 13:11:08 -0400 > From: Bruce Ravel <ravel(a)phys.washington.edu> > Subject: Re: ARE: [Ifeffit] Re: Ifeffit Digest, Vol 5, Issue 1 > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <200307071311.08259.ravel(a)phys.washington.edu> > Content-Type: text/plain; charset="iso-8859-1" > > On Monday 07 July 2003 12:45 pm, Matt Newville wrote: > > Anyway, I think using the 'epsilon_k' that chi_noise() estimates as > > the noise in chi(k) is a fine way to do a weighted averages of data. > > It's not perfect, but neither is anything else. > > Exactly right! As Matt explained, there are reasons to believe that > the measurement uncertainty is dominated by things that Parsival's > theorem doesn't address and that measuring those problems is hard. > > As Matt said, weighting by 1/chi_noise() is OK. As Scott said, > weighting uniformly is OK. Those are two choices are the most OK I > can think of, so Athena will let you choose between them. > > While I am of the chorus of people agreeing with Grant that mu is not > equal to <If>/<I0>, I can see no reason why Athena should actively > prevent the user from looking at <If> or <I0>, if that is what he > wants to do. The *current* version of Athena prevents this, but > that's a bug not a feature! ;-) > > B > > > > -- > Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu > Code 6134, Building 3, Room 222 > Naval Research Laboratory phone: (1) 202 767 5947 > Washington DC 20375, USA fax: (1) 202 767 1697 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b, X24c, U4b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/ > > > ------------------------------ > > Message: 2 > Date: Mon, 7 Jul 2003 13:15:45 -0400 > From: Scott Calvin <scalvin(a)anvil.nrl.navy.mil> > Subject: [Ifeffit] Re: Estimating error in XAS > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <p05210602bb2f56d34214(a)[132.250.126.21]> > Content-Type: text/plain; charset="us-ascii" > > In the anecdotal category, I've seen some fairly bizarre high-r > behavior on beamline X23B at the NSLS, which I tentatively attribute > to feedback problems. That line, as many of you know, can be a little > pathological at times. I've also collected some data to examine this > issue on X11A, a more conventional beamline, but have never gotten > around to looking at it--I hope to soon. > > In any case, I don't really understand the logic of averaging scans > based on some estimate of the noise. For that to be appropriate, > you'd have to believe there was some systematic difference in the > noise between scans. What's causing that difference, if they're > collected on the same beamline on the same sample? (Or did I > misunderstand Michel's comment--was he talking about averaging data > from different beamlines or something?) If there is no systematic > changes during data collection, then the noise level should be the > same, and any attempt to weight by some proxy for the actual noise > will actually decrease the statistical content of the averaged data > by overweighting some scans (i. e. random fluctuations in the > quantity being used to estimate the uncertainty will cause some scans > to dominate the average more heavily, which is not ideal if the > actual noise level is the same). If, on the other hand, there is a > systematic difference between subsequent scans, it is fairly unlikely > to be "white," and thus will not be addressed by this scheme anyway. > Perhaps one of you can give me examples where this kind of variation > in data quality is found. > > So right now I don't see the benefit to this method. Particularly if > it's automated, I hesitate to add hidden complexity to my data > reduction without a clear rationale for it. > > --Scott Calvin > Naval Research Lab > Code 6344 > > Matt Newville wrote: > > > > >I'd assumed that vibrations would actually cause fairly white noise, > >though feedback mechanisms could skew towards high frequency. Other > >effects (temperature/pressure/flow fluctuations in ion chamber gases > >and optics) might skew toward low-frequency noises. I have not seen > >many studies of vibrations, feedback mechanism, or other > >beamline-specific effects on data quality, and none discussing the > >spectral weight of the beamline-specific noise. > > > >On the other hand, all data interpolation schemes do some smoothing, > >which suppresses high frequency components. And it usually appears > >that the high-frequency estimate of the noise from chi_noise() or > >Feffit gives an estimate that is significantly *low*. > > > >Anyway, I think using the 'epsilon_k' that chi_noise() estimates as > >the noise in chi(k) is a fine way to do a weighted averages of data. > >It's not perfect, but neither is anything else. > > > >--Matt > > > >_______________________________________________ > >Ifeffit mailing list > >Ifeffit(a)millenia.cars.aps.anl.gov > >http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

4 3

ARE: [Ifeffit] Re: Ifeffit Digest, Vol 5, Issue 1
by SCHLEGEL Michel 177447 07 Jul '03

07 Jul '03

Hello everyone, > > I would second Matt's reservations about averaging I0 for > > different XAFS scans. The main reason we record I0 is to > > compensate for fluctuations in I0, which are mirrored in > > If (statistically they are highly correlated) so the ratio > > If/I0 eliminates the variation (as long as the > detector chain is linear). > I totally agree. This can lead to big problems in the data. We > accidentally tried it once and then made sure that the > <If/Io> average was performed instead. I think the best way to do it statistically is to weight each individual XAS spectrum with 1/s^2, where s is an estimate of the noise in the spectrum. This makes sure that a noisy spectrum does not alter the overall quality of the fit . Of course, a simpler way to do it is to retain only the spectra of overall similar -and hopefully good - quality, and discard the noisy ones. I think an evaluation of the spectrum noise may be obtained from the FT contributions peaking at high 'distances' (e.g., > 10Å). Hence, with a correct script, we should be able to: - extract chi(k) functions from individual XAS spectra - perform FTs for these spectra, - perform inverse FT on the spectra over a given limit, and calculate s from that, - usecalculated s values to sum weight-average individual XAS spectra. As I'm a very lousy IFEFFIT user (means that I've stopped short from hitting buttons on Athena and Artemis), I would humbly ask Bruce if there's any chance to see such a methodology implemented on Athena one of these days (not in a hurry, though) Best regards, Michel Schlegel

4 7

Re: Ifeffit Digest, Vol 5, Issue 1
by Grant Bunker 03 Jul '03

03 Jul '03

I would second Matt's reservations about averaging I0 for different XAFS scans. The main reason we record I0 is to compensate for fluctuations in I0, which are mirrored in If (statistically they are highly correlated) so the ratio If/I0 eliminates the variation (as long as the detector chain is linear). In short <If/I0> is not equal to <If>/<I0> where < > indicates the average. thanks - grant On Thu, 3 Jul 2003 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > 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: your mail (Matt Newville) > 2. merging I0 (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 2 Jul 2003 16:20:47 -0500 (CDT) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: [Ifeffit] Re: your mail > To: jshokes(a)sunchem.chem.uga.edu > Cc: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <Pine.LNX.4.44.0307021605120.12464-100000(a)millenia.cars.aps.anl.gov> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi Jacob, > > Jacob Shokes (jshokes(a)chem.uga.edu) wrote: > > > I had a question I was hoping you could help me with. I have imported a > > bunch of ASCII type files into Athena and averaged them all together. The > > ASCII files contain the Energy, detector file, I0, I1, and I2. After I > > average the files together, I want to save the file and export it as an > > ASCII file. I understand how to do this, but when I do it I only obtain > > the Energy, [detector/IO], and background in column three (like it states > > in the manual). Now what I want to do, is extract the averaged I0 column > > from the process. Is there anyway to do this or will I just have to > > average I0 in another software. Any help with this would be appreciated. > > Sorry for the delay - I was away at the EXAFS conference, and am > still catching up on email. I hope it's OK that I forward this > question to the ifeffit mailing list, as others might have similar > questions, and Bruce Ravel might have a better answer. > > I believe you'd have to average all the I0 values yourself, and that > athena cannot do this easily. Bruce might correct me on this.... > It would be possible to do this using the Ifeffit commands directly > (including in the athena command window), something like this: > > read_data(mydat.001, group=a001, label='energy if i0') > read_data(mydat.002, group=a002, label='energy if i0') > read_data(mydat.003, group=a003, label='energy if i0') > ave.energy = (a001.energy + a002.energy + a003.energy ) / 3 > ave.if = (a001.if + a002.if + a003.if ) / 3 > ave.i0 = (a001.i0 + a002.i0 + a003.i0 ) / 3 > write_data(file= ave.dat, ave.energy, ave.if, ave.i0) > > In most cases I don't think you really want to do this, or use an > averaged I0 signal. For EXAFS data in transmission or fluorescence > (or electron yield), log(I0/I1) or IF/I0 can be averaged and merged, > but averaging I0 may not be meaningful. On the other hand, you might > be looking for typical I0 count rates, and the variations in I0, in > which case such averages might be useful. > > Hope that helps, > > --Matt > > > > > ------------------------------ > > Message: 2 > Date: Wed, 2 Jul 2003 17:55:43 -0400 > From: Bruce Ravel <ravel(a)phys.washington.edu> > Subject: [Ifeffit] merging I0 > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Cc: jshokes(a)sunchem.chem.uga.edu > Message-ID: <200307021755.43883.ravel(a)phys.washington.edu> > Content-Type: text/plain; charset="us-ascii" > > > Hi folks, > > As Matt suggested, I will take a stab at this question. > > > > I had a question I was hoping you could help me with. I have imported a > > > bunch of ASCII type files into Athena and averaged them all together. The > > > ASCII files contain the Energy, detector file, I0, I1, and I2. After I > > > average the files together, I want to save the file and export it as an > > > ASCII file. I understand how to do this, but when I do it I only obtain > > > the Energy, [detector/IO], and background in column three (like it states > > > in the manual). Now what I want to do, is extract the averaged I0 column > > > from the process. Is there anyway to do this or will I just have to > > > average I0 in another software. Any help with this would be appreciated. > > > I believe you'd have to average all the I0 values yourself, and that > > athena cannot do this easily. Bruce might correct me on this.... > > It would be possible to do this using the Ifeffit commands directly > > (including in the athena command window), something like this: > > Matt's suggeted sequence of raw ifeffit commands is certainly a fine > way of doing what Jacob asked for. Averaging I0 alone is not > something I had in mind when I designed Athena's basic interface > features, but it should be possible. > > As is the case when one tries to explain a sequence of mouse clicks, > this will be rather wordy. Sorry.... > > As all Athena users know, the first thing that happens when you import > a data file is to interact with the file selection dialog: > > http://leonardo.phys.washington.edu/~ravel/software/exafs/images/athena/col… > Athena remembers which columns were used to make the numerator and > denominator of the expression that constructs mu(E) from the column > data. (Note that the ability to make detector groups is lost once the > data are saved to a project file. Making detector groups is something > that must be done during the session in which the raw data are > imported.) > > In the Group menu is a option for "Make detector groups". This will > make entries in the Data groups list for the numerator and denominator > used to make the original data group. > > So my solution to Jacob's problem was to import data files one-by-one. > Each time, I made the detector groups. Once all the data was imported > and the detector groups were made, I marked the denominator groups (my > test data were all transmission, so I0 was in the denominator). Then, > in principle, one could select "Merge marked data in mu(E)" from the > Merge menu and have the merged I0 data that Jacob was looking for. > > *In principle*. In fact, there is a bug in the current version of > Athena and the merge of the I0 data failed. That bug will, however, > be fixed soon. Once that is done, it will be possible, albeit > inconvenient, to merge I0 data as Jacob wants. You may wish to try > working through the procedure that I described to understand how the > detector group feature of Athena works, even if the final step will > fail in the current version. > > B > > P.S. I am pretty certain that this will be fixed in time for the next > release of Athena and that the next release will be before Friday the > 11th. > > > -- > Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu > Code 6134, Building 3, Room 222 > Naval Research Laboratory phone: (1) 202 767 5947 > Washington DC 20375, USA fax: (1) 202 767 1697 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b, X24c, U4b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.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 5, Issue 1 > ************************************* >

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merging I0
by Bruce Ravel 02 Jul '03

02 Jul '03

Hi folks, As Matt suggested, I will take a stab at this question. > > I had a question I was hoping you could help me with. I have imported a > > bunch of ASCII type files into Athena and averaged them all together. The > > ASCII files contain the Energy, detector file, I0, I1, and I2. After I > > average the files together, I want to save the file and export it as an > > ASCII file. I understand how to do this, but when I do it I only obtain > > the Energy, [detector/IO], and background in column three (like it states > > in the manual). Now what I want to do, is extract the averaged I0 column > > from the process. Is there anyway to do this or will I just have to > > average I0 in another software. Any help with this would be appreciated. > I believe you'd have to average all the I0 values yourself, and that > athena cannot do this easily. Bruce might correct me on this.... > It would be possible to do this using the Ifeffit commands directly > (including in the athena command window), something like this: Matt's suggeted sequence of raw ifeffit commands is certainly a fine way of doing what Jacob asked for. Averaging I0 alone is not something I had in mind when I designed Athena's basic interface features, but it should be possible. As is the case when one tries to explain a sequence of mouse clicks, this will be rather wordy. Sorry.... As all Athena users know, the first thing that happens when you import a data file is to interact with the file selection dialog: http://leonardo.phys.washington.edu/~ravel/software/exafs/images/athena/col… Athena remembers which columns were used to make the numerator and denominator of the expression that constructs mu(E) from the column data. (Note that the ability to make detector groups is lost once the data are saved to a project file. Making detector groups is something that must be done during the session in which the raw data are imported.) In the Group menu is a option for "Make detector groups". This will make entries in the Data groups list for the numerator and denominator used to make the original data group. So my solution to Jacob's problem was to import data files one-by-one. Each time, I made the detector groups. Once all the data was imported and the detector groups were made, I marked the denominator groups (my test data were all transmission, so I0 was in the denominator). Then, in principle, one could select "Merge marked data in mu(E)" from the Merge menu and have the merged I0 data that Jacob was looking for. *In principle*. In fact, there is a bug in the current version of Athena and the merge of the I0 data failed. That bug will, however, be fixed soon. Once that is done, it will be possible, albeit inconvenient, to merge I0 data as Jacob wants. You may wish to try working through the procedure that I described to understand how the detector group feature of Athena works, even if the final step will fail in the current version. B P.S. I am pretty certain that this will be fixed in time for the next release of Athena and that the next release will be before Friday the 11th. -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Re: your mail
by Matt Newville 02 Jul '03

02 Jul '03

Hi Jacob, Jacob Shokes (jshokes(a)chem.uga.edu) wrote: > I had a question I was hoping you could help me with. I have imported a > bunch of ASCII type files into Athena and averaged them all together. The > ASCII files contain the Energy, detector file, I0, I1, and I2. After I > average the files together, I want to save the file and export it as an > ASCII file. I understand how to do this, but when I do it I only obtain > the Energy, [detector/IO], and background in column three (like it states > in the manual). Now what I want to do, is extract the averaged I0 column > from the process. Is there anyway to do this or will I just have to > average I0 in another software. Any help with this would be appreciated. Sorry for the delay - I was away at the EXAFS conference, and am still catching up on email. I hope it's OK that I forward this question to the ifeffit mailing list, as others might have similar questions, and Bruce Ravel might have a better answer. I believe you'd have to average all the I0 values yourself, and that athena cannot do this easily. Bruce might correct me on this.... It would be possible to do this using the Ifeffit commands directly (including in the athena command window), something like this: read_data(mydat.001, group=a001, label='energy if i0') read_data(mydat.002, group=a002, label='energy if i0') read_data(mydat.003, group=a003, label='energy if i0') ave.energy = (a001.energy + a002.energy + a003.energy ) / 3 ave.if = (a001.if + a002.if + a003.if ) / 3 ave.i0 = (a001.i0 + a002.i0 + a003.i0 ) / 3 write_data(file= ave.dat, ave.energy, ave.if, ave.i0) In most cases I don't think you really want to do this, or use an averaged I0 signal. For EXAFS data in transmission or fluorescence (or electron yield), log(I0/I1) or IF/I0 can be averaged and merged, but averaging I0 may not be meaningful. On the other hand, you might be looking for typical I0 count rates, and the variations in I0, in which case such averages might be useful. Hope that helps, --Matt

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a limitation of Athena, Artemis, and Ifeffit
by Bruce Ravel 17 Jun '03

17 Jun '03

Hi folks, An irritating limitation of the codes was just brought to my attention. My colleague here at NRL had his data file in a deeply nested folder and each folder name was long and descriptive. The end result was that the fully resolved file names (i.e. path and name) was many dozens of characters. When he tried to import these data into Athena, Athena failed silently. That is, Athena failed to import the data and failed to report a reason why. The reason is that there is, in ifeffit, a limit to the total number of characters for the fully resolved filename. My colleague, with his long, descriptive folder names, had exceeded this limit. In that situation, the current version of Athena (and Artemis, as well) fails silently. In the next versions of the codes, they will issue a warning if your fully resolved filename is too long. For the moment, however, the best I can do is to make you all aware of the problem and to suggest either short folder names or placing your data high up in the file tree. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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athena 0.8.020 and artemis 0.6.005
by Bruce Ravel 16 Jun '03

16 Jun '03

Hi folks, Just in time for the XAFS conference, I am announcing new releases of Athena and Artemis. There are not many major new features this time, but there is a long list of bug fixes and usability enhancements. If you have not yet upgraded to Ifeffit 1.2.1, you should do so, then download the latest versions of my codes. As always, new source code tarballs and windows executables can be found on my downloads page. For those Windows users new to the mailing list, I'll explain how to install the new executables. It's quite simple. Grab the .exe files from my downloads page and drop them in the C:\Program Files\Ifeffit\ folder on top of the old versions. If you installed to some other location, then drop th new executables there. Doing this is enough to leave the desktop and Start Menu icons functional. The one major new feature in Artemis is the ability to set restraints on your parameters. It's as simple as setting a math expression on the "Guess. Def, Set" page and flagging the parameter as a restraint. The restraint defined this way will then be used in the fit. If you are interested in using restraints, you should read the following: http://cars9.uchicago.edu/ifeffit/refman/node55.html http://cars9.uchicago.edu/xafs/Advanced_Methods/BNLworkshop2001/newville.pdf There is an example project file using a restraint in the source code tarball which follows very closely the restraints example from the ifeffit source code tarball. There really are a lot of improvements this time around and it is well worth updating. Check out the change logs on my web site for all the details. The acknowledgment list is a long one this time. Among those with helpful bug reports and good suggestions: Scott Calvin, Vince Harris, Dale Brewe, Adam Webb, Mark Jensen, Paul Fons, and Grazia Proietti. Thanks to all of you. The award for the loopiest suggestion which I had no good reason to refuse goes to Mark Bondin, who wants to use Athena for background removal and Xfit for data analysis! B P.S. There are a few of you who have expressed an interest in using Artemis to analyze your DAFS data. It was pointed out to me that I had forgotten to include the dphase path parameter in Artemis. That has been fixed, although the dphase parameter is hidden along with the k_array, amp_array, and phase_array path parameters. If you want to use dphase or any of the other three "hidden" parameters, go to the Paths menu and click on the button at the bottom of the menu that reads "Extended path parameters". When you click it on, text boxes for dphase and the _array path parameters will be displayed on the paths page in Artemis. P.P.S. I am giving a poster about Athena and Artemis at the XAFS conference. My time is Wednesday during the 16.15 to 17.45 session. If you'll be at the conference, stop by and say hi. I'd enjoy meeting those of you I don't already know and would enjoy catching up with those I do. -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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XAFS 12
by Matt Newville 07 Jun '03

07 Jun '03

Hi Everyone, Many people on this list will be at the upcoming XAFS 12 conference, and have probably seen the notice for the microsymposium on XAFS analysis programs. Bruce will talk about the 'Ravelware', I'll talk about Ifeffit etal, and several real luminaries in the field will talk about XAFS and XANES analysis. The conference is a great chance for many informal discussions about the ifeffit programs. At this point, there are many possible directions for development and improvement and I (and I assume Bruce and Sam) would love to hear feedback on what the priorities for new functionality and development should be. It might be good to set aside a lunch time (or beer-time?) to talk about development priorities. I'd tenatively pick Thursday lunch (after the analysis symposium and most posters/talks to be able to learn some things from the conference), but maybe we can finalize the time and place at the Tuesday evening analysis symposium. A few possible topics of discussion are 'Installation on MacOS X' and 'Getting GUIs that run Feff6', but there may be other issues. If you're interested, please feel free to join the discussion, and see you in Malmo! --Matt

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ifeffit 1.2.1
by Matt Newville 28 May '03

28 May '03

Hi again, Well, it was supposed to be the 'stable' release, but a few large bugs were noticed quickly in ifeffit 1.2.0: - Feff6L didn't make it past the pathfinder before dying. - some of the output arrays for feffit() with multiple k-weights were still messed up. These turned out to be easy to track down (and the Feff problem was all mine -- not native to Feff!!!), so I fixed these to make version 1.2.1 (both source and Window exe), which is now available at http://cars.uchicago.edu/ifeffit/download.html and at Sourceforge: http://sourceforge.net/project/showfiles.php?group_id=80919&release_id=1603… It usually takes a day for Sourceforge's mirrors to get new files. Since this is supposed to be the 'stable' version, I don't intend to be making releases every 5 days. These problems were big and easy to fix, and I'll be away for a week so thought I should post these now. Really, it will calm down. As others have suggested, I like the idea of being able to update the individual files (athena.exe, ifeffit.dll, feff6l.exe) to an already-installed Windows tree. It should be fairly easy to write a program that looks at some webpage for a zip file with the changes since version "1.2.X" and update the needed files. --Matt

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TkAtoms weirdness
by Carlo U. Segre 23 May '03

23 May '03

Bruce: I have recently encountered a weird problem with TkAtoms. Let me detail it setp by step. 1. Start TkAtoms and build a model from scratch. 2. Press the "Run Atoms" button. The output of this is correct and can be saved to disk. 3. Save the "atoms.inp" file associated with the model that has been successfully run and exit TkAtoms. 4. Start TkAtoms again and load the previous "atoms.inp" file. 5. Press the "Run Atoms" button again. This time the output (the FEFF input file) is completely different than in step 2. It is also completely incorrect. Many of the x,y,z coordinates are set to zero. In fact the x coordinate is always zero. If I clear the data boxes and re-enter the original numbers, the results are correct once again. This is extremely confusing to me. I have only tried it with a single structure but it shows this behavior consistently. I have attached the offending atoms.inp file. Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Research, Armour 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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Re: fitting with artemis
by Bruce Ravel 22 May '03

22 May '03

Gleb, I trust you will not mind if I CC my answer to your question to the Ifeffit mailinglist. It is, I think, of sufficiently general interest. > How can I constrain a guess parameter to some limited range of > values during a fit? For example during a fit I want my DW factor > be varied but in the limited range, e.g. from 0.002 to 0.01? In the > ifeffit doc I hav'nt found a math expression for confining a guess > parameter. There are two possible answers. 1. To constrain a value as you wish, this will work: guess x 0.005 set y max(0.002, min(x, 0.01)) That idiom will require the value never to be smaller than 0.002 and never larger than 0.01. A caveat: If, without this constraint, the fit wants that parameter to become too large or too small, than the likely result of this constraint is that the value will be pinned at one end or the other. The min/max idiom often does not behave as you'd like. 2. The other option is to use a restraint as described in the Ifeffit reference manual: http://cars9.uchicago.edu/ifeffit/refman/node55.html Artemis does not yet have an interface to setting and using restraints, but you could use Artemis to write and save an ifeffit script, add the restraint by hand, and then run the ifeffit script from the command line. The ability to add restraints to a fit will soon be handled well by Artemis, though. HTH, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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background subtractions
by Bruce Ravel 19 May '03

19 May '03

Hey Carlo, Here is my answer to your other two questions, also CCed to the mailing list. > 2. What is the justification for fitting the background during the fitting > process. I understand that it is important to remove background large k > oscillations but it seems to me that this is better done without the bias > of simultaneously fitting FEFF shells. I know that Steve Wasserman and > Jeff Terry have a Mathematica background subtraction algorithm which > allows you to back FT the region below Rbkg and subtract it from chi. > This seems to be roughly the same idea as the background fit but is less > biased by the fitting. I would appreciate your comments. Also, is this > now a part of FEFFIT or is it solely in Artemis? It is roughly the same idea, but I would say that you *want* the background to be biased by the fitting. The issue here needs to be restated in terms of what is meant by "a good background removal". Implicit in the back transform algorithm that you describe is the assumption that a good background removal makes the low-R region "look pretty". That is, one assumes that the low-R regions should tail away in some monotonic fashion. Basically, this is an esthetic argument rather than a statistical or scientific argument. On some level, subtracting away a portion of the spectrum via a back transform algorithm is not horribly different from modifying the plot of the chi(R) spectrum with Photoshop or The Gimp. First off, I should explain how the background co-refinement in Ifeffit works. You define a lower bound of the fitting range in R-space. This Rmin value takes the role of Rbkg in the autobk algorithm. That is, Rmin is the cutoff in R-space above which you will use Fourier components from feffNNNN.dat files to fit the data and below which you will use a spline to fit the data. The spline is determined in exactly the same way that the spline in autobk is determined. Is this cheating in terms of number of `independent' point? No. The splin has exactly the number of knots corresponding to the band whose width in R is from 0 to Rmin. That is, different information is used by the spline than by the rest of the fit. Why is another pass of the autobkl algorithm needed at this stage? Why couldn't autobk just do the job correctly up front? Well, this is sort of a numerical issue. Autobk has a really hard job to perform. If you Fourier transform the entire mu(E) spectrum, you will find that the Fourier contribution from the mu0(E) function is much much huger than the contribution from the chi(K) function. Thus autobk is attempting to isolate something small out of something large. By the time Artemis sees the data, mu0(E) is all gone. Further refining the background is thus a matter of separating something small from something small. The REAL REASON to do the background co-refinement is because Ifeffit (and thus Artemis) will report on the **correlations between** the background parameters and the things you are really interested in, such as delta_R and sigma^2. This is improtant. Even more it is a way of defining "goodness" of a background removal that removes esthetic concerns. A "well-removed" background is one that is not too highly correlated with the fitting parameters. Of course, "not to highly" is a rather subjective, but it atleast is a number to work with. So what is the right value of Rmin? Well, you want to choose an Rmin that is high enough to make a pretty picture (esthetics is not entirely without merit, after all) but low enough so as not to introduce excessive correlation with the fitting parameters. Rmin, therefore, is one of the parameters that you need to fiddle with in your data. For oxides (and carbides, nitrides, etc) Rmin might be quite low. Indeed, there may not be a value which gives a spline that is loosely correlated with the fitting parameters and which also satisfies the esthetic criteria of a pretty low-R region taht tails off monotonically. To avoid harming the data by excessive correlation with the spline, you may be forced to accept low-R peaks even in your published data. Finally, how does this discussion relate to the background removal done in Athena? Well, it should be clear by now that you cannot know the right value of Rmin a priori. You have to do some fits and measure the correlation between the background and the fitting parameters to judge what Rmin should be. Good practice with Athena is to choose a rather low value of Rbkg and not worry that some icky little low-R peaks might remain in the data. If you choose a low Rbkg in Athena, you can always choose a higher Rmin value in Artemis. But you cannot go the other way. You should not choose a value of Rmin that is *lower* than the Rbkg used in Athena because then you will not correctly evaluate the correlations. > 3. When it comes time to report results, is it better to be able to > subtract the background? Is it legitimate to report fitting parameters > without including the "hidden" background parameters? I say yes, it is better to subtract the background found by Artemis. (That's what the "use previous background" button does.) Esthetics, as I confessed above, is still important. And yes, reporting fitting parameters from a fit with a background co-refinement is most certainly legitamate. Indeed, it is more so because you can also report the level of correlation with the background spline. This gives you reader MORE confidence in your results and a better ability to interpret their validity. Sorry I was so long winded, but these are subtle issues. When I give a series of lectures on data analysis, I usually spend about 30 minutes discussing background issues. HTH B PS: Background co-refinement is, like everything else mathematical, something done by Ifeffit. Ifeffit does all the heavy lifting, Artemis just keeps it all organized. -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Re: [Ifeffit] Windows Installer for Ifeffit 1.2.0
by Mark Jensen 19 May '03

19 May '03

Bruce, Matt, and the curious: Thanks for clarifying your distribution philosophy. >I think we haven't figured this out yet. Is it OK to download >ifeffit-1.2.0.exe as the basic installer, and then install >whatever updates to athena/artemis may exist on top of that? >>I thought that people were, by and large, happy with the solution of >>dropping new athena & artemis exes on top of the old ones rather than >>downloading the 30MB installer every time I make an update. Since I I very much like the current system of being able to 'plug-in' new versions of Athena and Artemis exe's as they are made available. I just wasn't sure if that approach was being abandoned. >>In any case, either you got confused updating or we got confused >>building the installer. It *was* our intention that the new installer >>have Athena 0.8.019 and Artemis 0.6.004. As far as what happened in the installation goes I'm not sure who was confused. Maybe I was pushing the installer a little too hard: I definitely chose the correct program to install Ifeffit 1.2.0 because: 1) Its filename is 'ifeffit-1.2.0.exe' which makes the choice pretty obvious 2) Ifeffit 1.2.0 was installed 3) When I repeated the procedure on Monday morning, making absolutely certain that I used ifeffit-1.2.0.exe, I was still left with Athena 0.8.015 and Artemis 0.5.008. (Those must have been the most recent versions of Athena and Artemis that I was using on that computer... I thought I was more up to date.) As I have done for Ifeffit installations in the past, I did no uninstallation or file deletion before trying the new install and I installed into the same directory as the existing version. When this Ravelware trouble caused me to look more closely at the directory contents, the only files that had May 2003 dates were the *.bat files and the new Ifeffit files. The dates on Athena and Artemis were still March 2003! However, during the install, I saw the installer say that it was unpacking Artemis and Athena. Apparently it did not install over the old versions (but it did install Ifeffit 1.2.0?!). The Solution: So, I uninstalled Ifeffit and deleted the remaining contents of the Ifeffit directory (Keeping my fingers crossed that the new install would work). The ensuing activation of ifeffit-1.2.0.exe now gives me the correct versions of Ifeffit, Artemis, and Athena! Now let's do some fitting. Thanks for your thoughts, Mark ------------------------------ Mark P. Jensen Chemistry Division Argonne National Laboratory 9700 South Cass Avenue Argonne, Illinois 60439-4831 USA 630-252-3670 630-252-7501 FAX mjensen(a)anl.gov

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Windows Installer for Ifeffit 1.2.0
by Mark Jensen 17 May '03

17 May '03

Bruce and Matt and everybody else, I am probably missing something, but the Artemis and Athena splash screens from the new Ifeffit 1.2.0 windows installer that I just used say that it installed Athena 0.8.015 and Artemis 0.5.008 and Ifeffit 1.2.0. Initially, I thought that the windows installer would (as in the past) include the latest (and greatest) versions of Athena and Artemis. But now that I think about it more, Matt seemed to indicate that he wants a stable distribution, which might mean older versions of Athena and Artemis. Bruce's website, on the other hand, seems to say that the windows installer for Ifeffit 1.2.0 would have the most recent windows versions of Artemis and Athena. I politely ask, which of these ideas is winning and when can windows users hope for some new versions of the Ravel-ware. Mark Jensen ------------------------------ Mark P. Jensen Chemistry Division Argonne National Laboratory 9700 South Cass Avenue Argonne, Illinois 60439-4831 USA 630-252-3670 630-252-7501 FAX mjensen(a)anl.gov

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Re: Ifeffit Digest, Vol 3, Issue 8
by k-kupiecki＠northwestern.edu 16 May '03

16 May '03

John and Bruce, Thank you for your kind help. I'm still a little perplexed... Basically I'm taking SEXAFS on a Ni(110) single crystal substrate (with a fraction of a monolayer of Au which substitutes into the first layer... SEXAFS spectra were obtained at the AuL3 edge). I've taken data in four different posistions: "grazing incidence" with the E vector of the x-rays parallel to the surface normal 1) with x-rays along the (001) direction 2) with x-rays along the (-110) direction and "normal incidence" with the E vector of the x-rays perpendicular to the surface normal (E parallel to the surface plane) 3) with x-rays along the (001) direction 4) with x-rays along the (-110) direction After receiving both Bruce and John's emails I tried three different feff.inp files, using my original hemisphere cluster, each using one of the following: POLARIZATION 1 1 0 or POLARIZATION 0 0 1 or POLARIZATION -1 1 0 but upon ploting out chi(k) vs. k from the chi.dat's for each of these they looked identical... did I miss something? Thanks, Kristine Witkowski Northwestern University > > Hi Kristine, > I basically agree with what Bruce Ravel wrote. We've occasionally done > FEFF calculations on surfaces (e.g. with K. Baberschke and students), > and the key to the calculation is to use appropriate Polarization > cards (and Ellipticity cards) in the calculation as described in the > doc. Please let me know if you have problems doing this. > Cheers, > John >

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1.2.0 windows installer released
by Matt Newville 16 May '03

16 May '03

Hi Everyone, The Windows installer for ifeffit 1.2.0 is now available at the Ifeffit homepage. This is now officially the "stable" version, but I want to stress that there may still be bugs (in fact, there is a serious bug still in Feff6L!!!), and that "stable" means that changes to the core library will attempt to follow the principle of "first, do no harm". Also, the sourceforge.net site for Ifeffit now has the latest versions of the stable source and windows executables at http://sourceforge.net/projects/ifeffit/ --Matt

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new versions of Athena and Artemis using Ifeffit 1.2.0
by Bruce Ravel 16 May '03

16 May '03

Hi folks, Today I posted a new source code tarball for Athena and Artemis to my web site. I did *not* post new Windows executables, however. Linux, Unix, and OSX users should first upgrade Ifeffit by grabbing the Ifeffit 1.2.0 tarball from Matt's web site and then grabbing the tarball from my web site or run the horae_update script. Windows users should wait until Matt announces the new Windows installer (which is almost ready to be released) and download that. Future Windows executables of Athena and Artemis will assume that you have already updated the base Ifeffit package. New stuff this time: 1. The horae_update script is a bit smarter in that it compares the version on the server to the version on your computer and does nothing if you seem to be up to date. 2. New features of Ifeffit 1.2.0 are used, such as rebinning in Athena and fits in Artemis with multiple-data-sets, multiple-k-weights, and/or background co-refinements. 3. Better reporting of ill-posed variables in Artemis (based on Ifeffit's reporting of the same). 4. Better reporting of best-fit path lengths after a fit finishes. 5. Check for mismatched parentheses in math expressions in Artemis (a HUGE problem in prior versions). 6. Examples of multiple-data-set fits in the form of artemis project files. Look for the files examples/artemis/EuTiO3/eto.apj and examples/artemis/Cu/temparatures.apj in the source code tarball or C:\Program Files\Ifeffit\examples\EuTiO3\eto.apj and C:\Program Files\Ifeffit\examples\Cu\temparatures.apj on Windows. Be sure to read the comments in the project journals of those two files. + several bug fixes Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Artemis questions
by Bruce Ravel 16 May '03

16 May '03

Hi Carlo, Hope you don't mind my responding to the list. These are questions that I think will be of general interest. I am actually going to split my answers into two emails, both of which will still be rather long -) > I have been working with Artemis over the past few days and I have a > couple of questions that I cannot seem to find answers to in the manuals > for FEFFIT and Artemis. OK! You have me up against the wall ;-) Documentation is currently the Artemis' great shortcoming. I apologize that the doc is coming along slowly. FWIW, I have been thinking alot about the doc, but haven't found a lot of time to write. > 1. What is the difference between a SET and a DEF quantity. I suspect > that it is an issue of being updated or not but I am not sure. A SET parameter is evaluated at the start of a fit and remains invarient throughout the fit. A DEF parameter is re-evaluated at every iteration of the fit. Typically a def parameter depends on one or more guess parameters. Let's consider a simple example. Suppose that we have a crystal with a nominal lattice constant "a0" and we want to consider the possibility in the fit that the actuall lattice constant deviates from "a0". To do so, we may consider a parameter "delta_a": set a0 3.61 guess delta_a 0.0 Now suppose we want to use "a" (the measured lattice constant) in math expressions for some of our path parameters. Do we say set a a0 + delta_a or def a a0 + delta_a ? The answer is the second one. If make "a" a SET parameter, then a will be fixed to 3.61 at the beginning of the fit and not change. If, however, we make "a" a DEF parameter, then it will be updated every time that "delta_a" is updated during the fit. At the risk of confusing the issue, I feel I should make a connection with Matt's old feffit program. In the old feffit, set parameters behaved like Ifeffit's def parameters. That is, in the old feffit, set parameters were updated throughout the fit. As a rule of thumb for Artemis, if your parameter is a number, make it a set parameter. If it is a math expression, make it a def parameter. HTH, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Anyone out there do SEXAFS?
by k-kupiecki＠northwestern.edu 15 May '03

15 May '03

HI, I'm trying to analyze my SEXAFS data... if anyone out there has done this before could you please drop me a line at k-kupiecki(a)northwestern.edu.... I could really use someone that I can directly question and bounce procedures off of.... Inparticular I'm currently looking for suggestions for how to simulate with FEFF SEXAFS in the "grazing incidence" orientation (with the E vector of the synchrotron beam close (~0.2 deg) to the surface normal of the sample (incident beam ~.2 deg incident on surface). Thus far I've been trying to analyze my samples with SEXAFS taken from a "normal geometry" (~0.2 angle incident to the beam and the E vector of the synchrotron beam in the plane of the surface)... I managed to simulate this with FEFF by giving it a hemispherical cluster representing my surface... But I'm a little confused what I need to change in FEFF to replicate the information coming from just the inter planar bonding (in "grazing incidence") instead of both inter and intra planar bonding as found in the "normal incidence" situation.... Any suggestions would be greatly appreciated! Thanks, Kristine (Kupiecki) Witkowski Northwestern University

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FEFF6 errors?
by Carlo U. Segre 15 May '03

15 May '03

Matt: I have been having problems with the FEFF6 that is distributed with Ifeffit. If I try to run the executable with the feff.inp the TEST directory, it gives the following output ---- copper Calculating potentials and phases... free atom potential and density for atom type 0 free atom potential and density for atom type 1 overlapped potential and density for unique potential 0 overlapped potential and density for unique potential 1 muffin tin radii and interstitial parameters phase shifts for unique potential 0 phase shifts for unique potential 1 Preparing plane wave scattering amplitudes... nncrit in prcrit 9 Searching for paths... Rmax 0.0000 keep and heap limits 0.0000000 0.0000000 Preparing neighbor table nfound nheap nheapx nsc r Internal path finder limit exceeded -- path list may be incomplete. Paths found 0 (nheapx, nbx 1 0) Eliminating path degeneracies... Plane wave chi amplitude filter 2.34% STOP no input statement executed ---- It only generates the 4 files: geom.dat paths.bin paths.dat phase.bin If I look at paths.dat, I see: ---- copper Rmax 0.0000, keep limit 0.000, heap limit 0.000 ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@ Plane wave chi amplitude filter 2.34% ------------------------------------------------------------------------------- ---- I am a bit confused about this because when building the Debian package, everything compiles properly and all the libraries seem to be there properly. Any ideas? Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Research, Armour 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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Athena - plotting limits
by Carlo U. Segre 15 May '03

15 May '03

Bruce: Why does Athena only plot from 0-15 in k-space even though there is data beyond that. Now that I look back at the mu(E) plots, they are restricted in energy too. I understand that we would normally not use data to far beyond k=15 but it still might be nice to see it. Perhaps, I am just not seeing some kind of parameter that could be set? Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Research, Armour 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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ifeffit 1.2.0
by Matt Newville 14 May '03

14 May '03

Hi Everyone, At the suggestion of several people, I've repackaged the latest version of Ifeffit and called it version 1.2.0, to indicate that this is the stable version. By this, I mean that bugs and errors will be fixed in this series, but that no new features will be added. As of now, only the source kit for ifeffit-1.2.0 is available from the Ifeffit web site. The Windows installer package should be available within a few days. In addition to this, it was recommended to start using the SourceForge.net services. This will happen, and an empty page for Ifeffit is available there at http://sourceforge.net/projects/ifeffit/ It may take much of the summer to get this working completely. This will provide multiple download sites with mirroring. In addition, the development/unstable versions will be available through Sourceforge's CVS server -- if anyone is interested in this, letting me know! There are other services (such as bug tracking) available from Sourceforge as well, and it is possible that the mailing list may eventually move to sourceforge.net as well. Thanks, --Matt

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upcoming EXAFS course at NSLS
by Bruce Ravel 12 May '03

12 May '03

Hi folks, It occurs to me that not everyone who reads this list is or ever has been a user of NSLS, so you may not be aware of an upcoming event. This summer, Simon Bare and I are running a course on EXAFS Data Collection and Analysis at the NSLS. The course will be July 14-17 and will include lectures, beamline practicals, and lots of time in front of computers using atoms, feff, ifeffit, athena, and artemis. The speaker list includes eight 75 minute lectures on a variety of topics covering most aspects of XAS measurement and EXAFS analysis. The speaker list is really great this year and includes some familiar names from our little list, including Matt, Simon, Shelly Kelly, Scott Calvin, and John Rehr. Last year's course was lots of fun for everyone involved. Here is the URL: http://nslsweb.nsls.bnl.gov/nsls/org/workshops/exafs/exafs_workshop.htm We have limited space and received about a factor of two too many application last year. Still, it would be great to see some of you folks this summer at the NSLS! Or you might pass the URL along to someone else in your research group who is looking for an intense but fun introduction to XAFS. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Re: [Ifeffit] Re: ifeffit_1.0077 compilation problem
by Carlo U. Segre 09 May '03

09 May '03

Matt: I very much like the idea of a "stable" and "testing" line for the programs. I could keep both of them updated in my Debian packages. Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Research, Armour 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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RE: [Ifeffit] Re: ifeffit_1.0077 compilation problem
by SCHLEGEL Michel 177447 09 May '03

09 May '03

Dear Everybody, > I can then start a beta series for new features and build > systems, and expect only beta testers to be affected. Any > comments on this? Just a suggestion (discard it right away if it looks like it will take too much time): Why not copying the well-proved Linux bumbering of versions, and reserve odd numbers for test versions, and even numbers for "stable" versions? This would allow simple laymen to benefit from the outstanding capabilities of Ifeffit, while allowing the "clergy" to summon the debugging deities on well-iddntified newborn versions... Best regards, Michel Schlegel

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Re: ifeffit_1.0077 compilation problem
by Matt Newville 08 May '03

08 May '03

Hi Paul, I'm responding to this one on the mailing list. As many people have noticed, there are several problems with the 1.0077 distribution of Ifeffit. It seems that it should be treated as a 'test' version. Most of the problems are small from my end (that is, easy to fix, even if show-stoppers for functionality or building). I'll be changing the links to ifeffit.tar.gz to point to versions ifeffit-1.0077a.tar.gz, ifeffit-1.0077b.tar.gz, .... over the next few days for testing. If you're brave, you can try the latest test version and let me know what's not working. Otherwise, we should have a stable, working 1.0078 sometime next week, possibly with some of the wrappers using some of the new features. As more people are using Ifeffit/Athena/Sixpack for real work, it seems that having a stable version is good idea. So I'm leaning toward calling the next release (ie, 1.0078) Ifeffit-1.100 and only fixing bugs, and build problem for this version so that this can be the 'stable, recommended' version, and can get better tests and documentation to really reflect this stable version. I can then start a beta series for new features and build systems, and expect only beta testers to be affected. Any comments on this? On Thu, 8 May 2003, Paul Fons wrote: > In attempting to compile 1.0077 of ifeffit, I encountered some > unresolved symbols. A grep search seems to indicate that atomic.f has > the definitions, but it doesn't seem to be in the macosx makefile. > Any suggestions? Yes, two suggestions: 1. Run 'configure; make ' work from the base ifeffit directory. If this doesn't work, please let me know what fails. I'd much refer this to work, and it seems close. 2. Change line 134 of src/macosx/makefile.in to read $(srcdir)/iff_unguess.o $(srcdir)/iff_window.o $(srcdir)/atomic.o and re-run 'configure ; make'. > I am doing the build using the Makefile in src/macosx. One more thing, > under 10.2 I had some problems with overlapping definitions in multiple > libraries (in Apple's and Fink). The solution was to delete the "-l > termcap" as well as the "-L/usr/lib" from the library options in the > makefile. As I have yet to get things to link successfully, I will > send you the final modifications when I resolve the symbols (at_kedge, > etc.) problem. Which is the preferred version: Apple's or Fink's? Is there any hope of getting a binary distribution for Mac OS X or at least clear and complete instructions for how to do a complete installation using Fink? --Matt

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ooops!
by Bruce Ravel 05 May '03

05 May '03

Hi all, Matt pointed out to me that I forgot to increment the version numbers of Athena and Artemis in their source codes. Thus, when the splash screens appear at start up, they each report a version number that is 1 too small. For instance, the current version of Athena is 0.8.018, but the splash screen says 0.8.017. Silly me. Rather than fix this problem, I'll just make a new release at the end of the week that makes use of some of the nifty news features of Ifeffit 1.0077 which Matt released today. And this time I'll try **really really** hard to get the version numbers correct.... ;-) B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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ifeffit 1.0077
by Matt Newville 05 May '03

05 May '03

Hi Everyone, I've just posted Ifeffit version 1.0077. It's been a while since the last release, and there have been several changes and improvements. The highlights are: - The spline() and bkg_cl() now uses a new rebinning/interpolation algorithm to convert data from chi(E) to chi(k). For finely-spaced energy data such as from QEXAFS measurements, this averages over all energy points within the corresponding k range. For data that isn't finely-spaced, a three-point interpolation is used (as before). There is also a rebin() function that works like other interpolation functions: new.y = rebin(old.x, old.y, new.x) which will use the the same algorithm. Again, this is not normally needed, as spline() and bkg_cl() do this as well. - feffit() now supports multiple-k-weights in a single fit: feffit(..., kweight=2, kweight=0, kweight=4,...) That is, listing multiple values of 'kweight' will use all of them (up to the first 5). Each portion of the fit will be properly weighted, but the error bars reported for such fits always reflect the fact that only 1 data set is really is used (and if 'bkg=true' is used, only 1 set of bkg parameters will be used). The output arrays generated for this form of multiple-k-weight fits will use the FIRST kweight listed. Other outputs will have to be created explicitly. - other improvements to feffit: feffit(bkg=true) now works with multiple-data-set fits. feffit() and minimize() now list 'bad variables' after a fit for which error bars could not be estimated. feffit() now produces correct chi(R) data when input chi(k) data is not on a k=0.05Ang^-1 grid. feffit() with multiple-data-set fits now looks closely to see if repeated data is used, to avoid 'double counting' for N_idp. - f1f2() now looks up and uses the 'known core-width of an edge' by default. That is, if the atom given has an edge energy in the supplied energy range, the corresponding core-width is used. Of course, you can still supply a value for 'width'. Other improvements to f1f2() were made in the Lorentzian convolution, and the precision of the Cromer-Libermann data. - read_data() no longer sorts on the first column by default. - plotting improvements: plot() now interprets 'key=""' correctly (ie, 'no legend') plot(reset) now works to reset the color/style tables. Notes on the windows installation: - I included the latest versions of athena, artemis, and sixpack as of this morning (05/05/2003). - Source and binary installers for the Ifeffit Python module are included in wrappers/python. - I tried (briefly) to build sixpack with python2.2, but ended up installing the binary sixpack from Sam's' web page. Sixpack uses python2.1, which is fine, but clashes with python2.2. To avoid version conflicts, I put sixpack in a completely separate directory 'sixpack'. The batch file and icons point to that version. This means some duplication of files, so we may eventually want to move uniformly to python2.2. - The executables for feffit.exe and autobk.exe have been updated. These should a) write output files more reliably, and b) auto-sense RDF files better. This last feature is not extensively tested. There are lots of changes in this version, and so plenty of room for mistakes. Please give this version and these new features a try and let me know if there are any problems. And, as always, suggestions for what to include in the next version are welcome. Thanks, --Matt

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