[Ifeffit] XANES calculation
Joshua Kas
joshua.j.kas at gmail.com
Sat Sep 4 12:36:48 CDT 2010
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<http://rmp.aps.org/abstract/RMP/v72/i3/p621_1>
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 at millenia.cars.aps.anl.gov>wrote:
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> Today's Topics:
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> 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)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 3 Sep 2010 22:08:57 -0500
> From: Matt Newville <newville at cars.uchicago.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: [Ifeffit] iXAFS for Mac OS X
> Message-ID:
> <AANLkTinSvabP-Z5ARvxYO4Gh6xMTrF_sErC=ykxUFdcR at mail.gmail.com>
> 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 <newville at cars.uchicago.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] iXAFS for Mac OS X
> Message-ID:
> <AANLkTiku48seVpa5HTaW30_hiB7-Lap7u79zt0yFVQ3v at mail.gmail.com>
> 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
> <newville at cars.uchicago.edu> 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 <terryj at iit.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] iXAFS for Mac OS X
> Message-ID: <06727371-5AD2-401E-9EEF-0D981144D0E8 at 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 at 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 <eunsuk1986 at hotmail.com>
> To: ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: [Ifeffit] XANES calculation
> Message-ID: <BLU151-w31DB451074575B1BBF5E5EDA8E0 at phx.gbl>
> 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?
>
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