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 <patri...@buffalo.edu <mailto:patri...@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"
    <ki...@ifj.edu.pl <mailto:ki...@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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-- 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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