[Ifeffit] Error in second shell fit

[Devender]

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>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
>
> 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
> > 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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-- 
Devender
Graduate Student, Materials Science and Engineering
Rensselaer Polytechnic Institute, Troy, NY
Website <https://sites.google.com/site/devendermaun/>
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