Re: [Ifeffit] Error in second shell fit

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 mailto:devend@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 mailto:patridge@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" mailto:kicaj@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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