Scattering paths in XANES calculations
Dear all, I am performing XANES calculations for silver clusters with FEFF. Aditional to my XANES results, I would like to get information about the participating scattering paths and how they influence my spectra. In detail I want to get the same pictures that Bruce ravel used in his talk "a practical introduction to multiple scattering theory" from page 11. I have performed calculations for XANES using the rpath algorithm to obtain the feffnnnn.dat files. I already checked, that the course of the rpath spectra agrees to the fms calculations in ordner to make sure that the algorithm converged. But now I fail at getting the plots with the Energy at the x-axis and the normailzed mu at the y-axis likle Bruce did it in his talk. Which program was used there? Athena? And how can I get the energy/mu-information out of my feffnnn.dat files to compare to the total spectrum? I think I am quite close to the solution, but it does not work. Thanks in advance for every help! Steffi
That sounds like an interesting talk. Is it available? mam On 6/12/2014 7:07 AM, Stefanie Roese wrote:
Dear all, I am performing XANES calculations for silver clusters with FEFF. Aditional to my XANES results, I would like to get information about the participating scattering paths and how they influence my spectra. In detail I want to get the same pictures that Bruce ravel used in his talk "a practical introduction to multiple scattering theory" from page 11. I have performed calculations for XANES using the rpath algorithm to obtain the feffnnnn.dat files. I already checked, that the course of the rpath spectra agrees to the fms calculations in ordner to make sure that the algorithm converged.
But now I fail at getting the plots with the Energy at the x-axis and the normailzed mu at the y-axis likle Bruce did it in his talk. Which program was used there? Athena? And how can I get the energy/mu-information out of my feffnnn.dat files to compare to the total spectrum? I think I am quite close to the solution, but it does not work.
Thanks in advance for every help! Steffi _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
On 06/12/2014 10:07 AM, Stefanie Roese wrote:
But now I fail at getting the plots with the Energy at the x-axis and the normailzed mu at the y-axis likle Bruce did it in his talk. Which program was used there? Athena? And how can I get the energy/mu-information out of my feffnnn.dat files to compare to the total spectrum? I think I am quite close to the solution, but it does not work.
Stefanie, The R-space figures were made using Artemis. I fit the Fe foil data using the version of Feff6 that comes with Artemis, then plotted the data and the path relevant to each slide. The energy plots were made using Athena back in the early days of Feff8 (which were also the early days of Athena!). The plots show Fe foil data and (if I remember correctly) column 4 of the xmu.dat file that was one of the output files from Feff of that vintage. I imported the data and the xmu.dat file into Athena to make those plots. The calculation is offset downwards a bit using the y-axis offset in Athena. To answer Matthew's question: interesting? Not sure I'd go that far...! Here's the link: https://speakerdeck.com/bruceravel/a-practical-introduction-to-multiple-scat... B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel
participants (3)
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Bruce Ravel -
Matthew Marcus -
Stefanie Roese