[Ifeffit] Error in second shell fit
Christopher Patridge
patridge at buffalo.edu
Wed Feb 20 11:21:18 CST 2013
Dev,
Attached is a screenshot of the Data window of D-Artemis. The area
highlighted is the Rmax that the error refers to. You change this value
to near the reff of the 2nd shell and the error will disappear!
Chris
********************************
Christopher J. Patridge, PhD
NRC Post Doctoral Research Associate
Naval Research Laboratory
Washington, DC 20375
Cell: 315-529-0501
On 2/20/2013 11:13 AM, Christopher Patridge wrote:
> Dev,
> As Bruce points out, the error message is somewhat ambiguous. There
> is a setting in (D)Artemis, completely separate from the Feff
> calculation, that allows one to set the range in R-space of your data
> that is fit with the chosen paths you include from the Feff calculation.
> I would also say that this is not really an error, per se, but more of
> an warning. I am not at my computer right now but I will send a
> highlighted screen show of Artemis and where one would change
> the R-space range value for rmax.
> I hope that clears up the confusion,
> Chris
>
> On Wed, Feb 20, 2013 at 10:54 AM, Devender <devend at rpi.edu
> <mailto:devend at rpi.edu>> wrote:
>
> 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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>
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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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>
> --
> Christopher J. Patridge PhD.
> Contact: (315)-529-0501
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