Dear Darek,
Sorry for the late response. To fit the "first shell" the No.of
independent points and No.of variables which i use are as follows:
I use deltaK=11, deltaR = 1.1 so No.of independent points are 8 and
No.of variables are 4 (i.e. N, e0, delr, and ss2) I set s02=0.9.
Best regards,
Rana
On 14.06.2010 19:00, ifeffit-requ...@millenia.cars.aps.anl.gov wrote:
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Today's Topics:
1. XAFS fitting with multiple atomic sites of absorbing atom
(Jatinkumar Rana)
2. ODP: XAFS fitting with multiple atomic sites of absorbing
atom (Zajac, Dariusz A.)
----------------------------------------------------------------------
Message: 1
Date: Mon, 14 Jun 2010 12:00:27 +0200
From: Jatinkumar Rana<jatinkumar.r...@helmholtz-berlin.de>
To: Ifeffit users<ifeffit@millenia.cars.aps.anl.gov>
Subject: [Ifeffit] XAFS fitting with multiple atomic sites of
absorbing atom
Message-ID:<4c15fdbb.1050...@helmholtz-berlin.de>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Dear users,
I have measured XAFS spectra on Mn and Fe edge on my material. The
material contains 3 different atomic positions for Mn and 4 different
atomic positions for Fe.
Initially, I tried fitting Fe-edge/Mn-edge spectra using indiviual Fe/Mn
atomic position one-by-one (i.e. first take one Fe/Mn position,
calculate Feff paths, consider certain paths to fit specific R-range,
then take another Fe/Mn position and do the same) but the fit was not
good visually and in terms of goodness of fit parameters.
Then, i tried fitting Fe-edge/Mn-edge spectra, taking into account all
Fe/Mn atomic position together i.e. I separately calulated Feff paths
for each Fe/Mn atomic position and summed up related paths from each
Feff calculation for fitting a specific R-range. (The assumption being,
the experimental Fe-edge/Mn-edge XAFS spectra has varying contribution
from all Fe/Mn atomic position in crystal structure).
Anybody in the group could comment about my approach to fit such problem ?
Is there any specific strategy to fit such problem ?
I would be thankful if you could suggest some literature available on
such problems.
Thanks in advance.
Best regards,
Rana
------------------------------
Message: 2
Date: Mon, 14 Jun 2010 13:34:18 +0200
From: "Zajac, Dariusz A."<dariusz.za...@desy.de>
To: "XAFS Analysis using Ifeffit"<ifeffit@millenia.cars.aps.anl.gov>
Subject: [Ifeffit] ODP: XAFS fitting with multiple atomic sites of
absorbing atom
Message-ID:
<35e004ad6290a7438fca34bbf325f41601206...@adxv2.win.desy.de>
Content-Type: text/plain; charset="iso-8859-2"
Dear Rana,
could you specify how many independent data points and variables you have and
you use for fitting?
thnx
darek
-----Wiadomo?? oryginalna-----
Od: ifeffit-boun...@millenia.cars.aps.anl.gov w imieniu Jatinkumar Rana
Wys?ano: Pn 2010-06-14 12:00
Do: Ifeffit users
Temat: [Ifeffit] XAFS fitting with multiple atomic sites of absorbing atom
Dear users,
I have measured XAFS spectra on Mn and Fe edge on my material. The
material contains 3 different atomic positions for Mn and 4 different
atomic positions for Fe.
Initially, I tried fitting Fe-edge/Mn-edge spectra using indiviual Fe/Mn
atomic position one-by-one (i.e. first take one Fe/Mn position,
calculate Feff paths, consider certain paths to fit specific R-range,
then take another Fe/Mn position and do the same) but the fit was not
good visually and in terms of goodness of fit parameters.
Then, i tried fitting Fe-edge/Mn-edge spectra, taking into account all
Fe/Mn atomic position together i.e. I separately calulated Feff paths
for each Fe/Mn atomic position and summed up related paths from each
Feff calculation for fitting a specific R-range. (The assumption being,
the experimental Fe-edge/Mn-edge XAFS spectra has varying contribution
from all Fe/Mn atomic position in crystal structure).
Anybody in the group could comment about my approach to fit such problem ?
Is there any specific strategy to fit such problem ?
I would be thankful if you could suggest some literature available on
such problems.
Thanks in advance.
Best regards,
Rana
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End of Ifeffit Digest, Vol 88, Issue 12
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