Re: [Ifeffit] XANES calculations

Hi Jeong Eun Suk, FEFF doesn't come with any fitting program, but there is a program called FitIt developed by G. Smolentsev which is available for fitting XANES and can be used with FEFF or FDMNES. You can find FitIt at http://www.nano.sfedu.ru/fitit.html Cheers, Josh Kas

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, < ifeffit-request@millenia.cars.aps.anl.gov> wrote:

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Today's Topics:

1. iXAFS for Mac OS X (Matt Newville) 2. Re: iXAFS for Mac OS X (Matt Newville) 3. Re: iXAFS for Mac OS X (Jeff Terry) 4. XANES calculation (JeongEunSuk)

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Message: 1 Date: Fri, 3 Sep 2010 22:08:57 -0500 From: Matt Newville To: XAFS Analysis using Ifeffit Subject: [Ifeffit] iXAFS for Mac OS X Message-ID: Content-Type: text/plain; charset=ISO-8859-1

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: 2 Date: Fri, 3 Sep 2010 22:11:36 -0500 From: Matt Newville To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] iXAFS for Mac OS X Message-ID: Content-Type: text/plain; charset=ISO-8859-1

Sorry for the typo. The download is at http://cars9.uchicago.edu/~ifeffit/src/iXAFS3.0.dmg

--Matt

On Fri, Sep 3, 2010 at 10:08 PM, Matt Newville wrote:

...

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 To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] iXAFS for Mac OS X Message-ID: <06727371-5AD2-401E-9EEF-0D981144D0E8@iit.edu> Content-Type: text/plain; charset=us-ascii

Hi All,

If you have been using the iXAFS Shell for command line access, note that it is currently not working in this version.

Jeff

On Sep 3, 2010, at 10:08 PM, Matt Newville wrote:

...

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

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Message: 4 Date: Sat, 4 Sep 2010 13:03:21 +0900 From: JeongEunSuk To: ifeffit Subject: [Ifeffit] XANES calculation Message-ID: Content-Type: text/plain; charset="ks_c_5601-1987"

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?