Thank Josha
I already read the letter which you introduced but I misunderstood.
can I ask a question?
Other progrems like FDMNES are possibe to fit to experiment data.
can I fit theory obtained from FEFF to experiment data like EXAFS?
I couldn't have heard that from other users and I also didn't find fitting parameters in FEFF.
Date: Sat, 4 Sep 2010 10:36:48 -0700
From: joshua.j.kas@gmail.com
To: ifeffit@millenia.cars.aps.anl.gov
Subject: Re: [Ifeffit] XANES calculation
Hi Jeong Eun Suk,
FEFF doesn't use basis functions. There is a truncation in angular momentum, but the XANES is calculated by first calculating the Green's function using multiple scattering theory. The Green's function is expanded in terms of an angular momentum basis about each atom, and radial solutions are numerical. Muffin tin potentials are used in FEFF8 and there is no option for full potential calculations at present. For more information on multiple scattering theory,
see for example
Multiple scattering in solids By Antonios Gonis,
or
Theoretical approaches to x-ray absorption fine structure
J. J. Rehr and R. C. Albers
Rev. Mod. Phys. 72, 621 (2000)
Cheers,
Josh
On Sat, Sep 4, 2010 at 10:00 AM,
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://car9.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
------------------------------
Message: 3
Date: Fri, 3 Sep 2010 22:38:23 -0500
From: Jeff Terry
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://car9.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 _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
------------------------------
Message: 4
Date: Sat, 4 Sep 2010 13:03:21 +0900
From: JeongEunSuk