September 2010 - Ifeffit - millenia.cars.aps.anl.gov

XANES calculation
by JeongEunSuk 03 Sep '10

03 Sep '10

Hi all I calculated XANES by using FEFF8.0. The manuel of FEFF8.0 demonstrates that basis functions of angular momentum in each atom is used to calculate SCF potential and FMS. I know some codes use special basis functions of angular momentum like the set of Slater-Type Orbital, contracted Gaussian-type function to describe molecule or solid . Does anybody know what kinds of basis function is used in FEFF8.0 to calculate SCF and FMS? and how can I know the contribution of each basis function? Finally, I read FEFF8.0 uses overlapped sherical muffin-tin(MT) to calculate XANES. Is the non-muffin tin calculation impossible In FEFF8.0?

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iXAFS for Mac OS X
by Matt Newville 03 Sep '10

03 Sep '10

Hi Folks, With help from Ken McIvor and Jeff Terry, I've built a new version of iXAFS for Mac OS X. This version should be considered experimental, but for the brave and/or foolhardy please try it out and let us know how it works. This version offers the latest versions of Athena, Artemis, and Hephaestus, and the latest version of Ifeffit. It is meant to be universal (for x86_64, i386, and ppc), though I have not fully tested this. The download is fairly large (~74Mb), mostly because it includes a full distribution of Perl built right in (so it doesn't interfere with the system Perl). It also provides a "complete" Unix shell-like environment that can be used for those who need it. For example, a python module is included that can be installed. The disk image is at http://cars9.uchicago.edu/~ifeffit/src/iXAFS3.0.dmg This should be able to be installed by dragging the iXAFS application to any folder. To use the Unix shell, you'd put . /Applications/iXAFS.app/Contents/Resources/local/bin/iff_init.sh in your .profile or from a bash Terminal command prompt (assuming you installed to /Applications/). To install the Python module, first run iff_init.sh above, then copy and unpack /Applications/iXAFS.app/Contents/Resources/local/extras/IfeffitPython-2.0.0.tar.gz and run 'python setup.py install'. Again, this should be considered a beta release. Please be willing to look for and report problems. Cheers, --Matt

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Re: [Ifeffit] Fwd: Methods to break correlations
by Bruce Ravel 01 Sep '10

01 Sep '10

On Tuesday 31 August 2010 06:49:36 pm you wrote: > I just noticed my reply to your message with a little more detail on my > error with the SSRL plugin did not post to the mailing list, so here is a > little more detail (with a few pictures). Thanks again (to you and all the > other users on the mailing list) for all of the tips for updating iXAfS, it > looks like I started a spark that got a bunch of folks pounding away at > their command lines. > Brandon, The most useful thing you sent me was a copy of the data that triggered the problem. With it, I was able to figure out what was going on. It turns out that version 2.0 of the SSRL XAS Data Collector stores its binary data differently from earlier versions. Who knew? Certainly not me! This difference was such that the data, as interpreted by the Athena plugin, were severely corrupted in a way that lead to Athena feeding very strange data to Ifeffit. Fortunately, Sam Webb once again came to the rescue. Suspecting that the problem would be something like this, I downloaded Sam's latest source code for SixPack and found the place where he imports SSRL binary data. Armed with Sam's knowledge, I was able to fix the SSRLB plugin. Sam, it seems that I owe you yet another beer the next time I see you. At this rate, it's going to be quite a bar tab. So .... grab the version of the plugin that I just committed to the svn repository: http://cars9.uchicago.edu/svn/horae/trunk/lib/Ifeffit/Plugins/Filetype/Athe… Drop this new version in place on top of the old one wherever it sits on your computer. Try again and let me know if this fixes the problem. It worked for me on the data file you sent. B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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