[Ifeffit] XANES calculations
Joshua Kas
joshua.j.kas at gmail.com
Mon Sep 6 12:30:42 CDT 2010
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 at gmail.com
> To: ifeffit at 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 at 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)
>
>
> ----------------------------------------------------------------------
>
> 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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