[Ifeffit] Error in second shell fit
"Dr. Dariusz A. Zając"
kicaj at ifj.edu.pl
Wed Feb 20 10:12:07 CST 2013
Dev,
Rmax in the Feff card limits the size of the cluster, it means no. of
atoms, used in calculation of paths, whereas Rmax in the Fourier
transform window limits the fitting region in the R space. Could you
tell which values of delr for these paths you obtained in the fit? Is
the same variable for all paths?
regards
kicaj
W dniu 13-02-20 16:54, Devender pisze:
> Dr. Patridge,
>
> Thanks for suggestion. I am not sure if I get completely, I do
> understand the difference of Rmax in artemis and feff. You mean make
> changes in rmax in feff input file? I did that and attached are
> screenshots for that but I am still getting the same error. Let me
> know if I interpreted your suggestion wrongly.
>
> Dr. Kicaj, I am studying doping problems and it's important I get
> fitting from second and subsequent shells as there are new peaks that
> shows up at higher radial distances.
>
> Regards,
> Dev
>
> On Wed, Feb 20, 2013 at 8:26 AM, Christopher Patridge
> <patridge at buffalo.edu <mailto:patridge at buffalo.edu>> wrote:
>
> Dev,
>
> I don't know if my email was received. The think the problem is
> what you interpret as rmax. Rmax in artemis is the maximum value
> of R that you fit the data with, whereas rmax in feff is the
> largest distance from the center absorbing when calculating all
> the paths.
>
> The reason changing the rmax in feff does remove the error is that
> you must change the fitting range in (D)Artemis. I think the
> default vaue is ~ 3 A.
>
> Chris
>
> ********************************
> Christopher J. Patridge, PhD
> NRC Post Doctoral Research Associate
> Naval Research Laboratory
> Washington, DC 20375
> Cell:315-529-0501 <tel:315-529-0501>
>
> On 2/20/2013 3:13 AM, "Dr. Dariusz A. Zając" wrote:
>> Dev,
>>
>> I work with older Ifeffit version thus I can not help you much -
>> I can not open (Artemis) or work (Athena) with projects...
>> I have only one question - do you need to fit paths about 4A?
>>
>> I hope that someone on this mailing list will check your files
>>
>> regards
>> kicaj
>>
>>
>> W dniu 13-02-19 17:47, Devender pisze:
>>> Dr. Kicaj,
>>>
>>> I tried that too, went till 8 A, but it is still showing same
>>> error whereas R effective for second shell paths are 4.4 and 4.7
>>> A. I have also attached athena file and artemis project file for
>>> my data for reference.
>>>
>>> -Dev
>>>
>>> On Tue, Feb 19, 2013 at 10:57 AM, "Dr. Dariusz A. Zając"
>>> <kicaj at ifj.edu.pl <mailto:kicaj at ifj.edu.pl>> wrote:
>>>
>>> Hi,
>>>
>>> could you check if the same error appears if you give the
>>> Rmax of, let's say, 8A or even 6.5A?
>>> For higher R, the paths sometimes does not look like a
>>> single "gaussian" peak, but has some kind of "satellites".
>>> You have to also remember that each path consists of the
>>> real and imaginary part.
>>>
>>> Regards
>>> kicaj
>>>
>>>
>>>
>>> W dniu 13-02-19 16:42, Devender pisze:
>>>> Hi,
>>>>
>>>> I am trying to fit Bi2Te3 exafs data using artemis. I am
>>>> able to fit first shell (screenshot of fit is attached, I
>>>> have also attached 'atoms' and 'feff' files for reference)
>>>> but when I am trying to include second shell, I am getting
>>>> the error (attached file- Fit_error.log). Error reads that-
>>>> "The R effective for this path is well beyond the rmax
>>>> value of its Data object." but I am already using Rmax of 6
>>>> A and Reff of these path are less than 5 A in my fit. I
>>>> will appreciate if anyone can guide me or point me where I
>>>> am making mistake.
>>>>
>>>> Regards,
>>>> --
>>>> Devender
>>>> Graduate Student, Materials Science and Engineering
>>>> Rensselaer Polytechnic Institute, Troy, NY
>>>> Website <https://sites.google.com/site/devendermaun/>
>>>>
>>>>
>>>>
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>>>
>>>
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>>>
>>>
>>> --
>>> Devender
>>> Graduate Student, Materials Science and Engineering
>>> Rensselaer Polytechnic Institute, Troy, NY
>>> Website <https://sites.google.com/site/devendermaun/>
>>>
>>>
>>>
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>>
>>
>>
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>
>
> --
> Devender
> Graduate Student, Materials Science and Engineering
> Rensselaer Polytechnic Institute, Troy, NY
> Website <https://sites.google.com/site/devendermaun/>
>
>
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