[Ifeffit] Ifeffit Digest, Vol 88, Issue 12

[Jatinkumar Rana]

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-request at millenia.cars.aps.anl.gov wrote:
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> Today's Topics:
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>     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.rana at helmholtz-berlin.de>
> To: Ifeffit users<ifeffit at millenia.cars.aps.anl.gov>
> Subject: [Ifeffit] XAFS fitting with multiple atomic sites of
> 	absorbing atom
> Message-ID:<4C15FDBB.1050203 at 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.zajac at desy.de>
> To: "XAFS Analysis using Ifeffit"<ifeffit at millenia.cars.aps.anl.gov>
> Subject: [Ifeffit] ODP: XAFS fitting with multiple atomic sites of
> 	absorbing	atom
> Message-ID:
> 	<35E004AD6290A7438FCA34BBF325F41601206741 at 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-bounces at 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
> ***************************************
>
>
>