[Ifeffit] Error in second shell fit

[Christopher Patridge]

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. Zaja;c" 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. Zaja;c" 
>> <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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