difference of feff interpretation generated by different version of artemis
Hello, everyone. I recently ran into an issue in using Artemis software. I used two versions of Artemis (Artemis 0.8.012 and Demeter 0.9.25) to generate the paths from the same input file (FeS2.inp), but there is big difference between the two path results. e.g. 1, the path4 and path6 generated in Demeter 0.9.25 are not generated in Artemis 0.8.012, though they have a very low applitude. e.g. 2, the path7 in Demeter 0.9.25 is likely identical to path5 in Artemis 0.8.012 judging from the degenracy, reff, and amplitude, but their scattering name are different: (+)-S1-S2-(+) in Demeter 0.9.25 and (+)-S2-S1-(+) in Artemis 0.8.012. In my opinion, the scattring sequence of photoelectron in multiple scattering affect the paramters of paths. Why do these two paths have different scattering sequence? Thanks very much for your help. Qiang Chang Institute of Coal Chemistry, CAS Leyuan South II Street 1, Yanqi Development Zone Huairou District, Beijing, POB. 101407 P.R. China Email: woschangqiang@163.com
As I have said before, that's a feature, not a bug. http://bruceravel.github.io/demeter/documents/Artemis/extended/fuzzy.html B On 10/17/2018 10:19 AM, woschangqiang@126.com wrote:
Hello, everyone. I recently ran into an issue in using Artemis software.
I used two versions of Artemis (Artemis 0.8.012 and Demeter 0.9.25) to generate the paths from the same input file (FeS2.inp), but there is big difference between the two path results.
e.g. 1, the path4 and path6 generated in Demeter 0.9.25 are not generated in Artemis 0.8.012, though they have a very low applitude.
e.g. 2, the path7 in Demeter 0.9.25 is likely identical to path5 in Artemis 0.8.012 judging from the degenracy, reff, and amplitude, but their scattering name are different: (+)-S1-S2-(+) in Demeter 0.9.25 and (+)-S2-S1-(+) in Artemis 0.8.012. In my opinion, the scattring sequence of photoelectron in multiple scattering affect the paramters of paths. Why do these two paths have different scattering sequence? Thanks very much for your help. ------------------------------------------------------------------------
Qiang Chang Institute of Coal Chemistry, CAS Leyuan South II Street 1, Yanqi Development Zone Huairou District, Beijing, POB. 101407 P.R. China Email: w mailto:zhangchh@sxicc.ac.cnoschangqiang@163.com mailto:oschangqiang@163.com
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
-- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Lead Beamline Scientist, 06BM (BMM) Building 743, Room 114 Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Beamline: https://www.bnl.gov/ps/beamlines/beamline.php?r=6-BM Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/
Hi Qiang,
On Wed, Oct 17, 2018 at 9:22 AM woschangqiang@126.com
Hello, everyone. I recently ran into an issue in using Artemis software.
I used two versions of Artemis (Artemis 0.8.012 and Demeter 0.9.25) to generate the paths from the same input file (FeS2.inp), but there is big difference between the two path results.
Well, maybe not a "big difference". But, it might be reasonable to expect slightly different results from different versions of the code.
e.g. 1, the path4 and path6 generated in Demeter 0.9.25 are not generated in Artemis 0.8.012, though they have a very low applitude.
Feff has an option to not generate path data from paths with "too low an amplitude". What that means in detail depends slightly on the versions of the program used. And Artemis may have changed the settings it passes to Feff as well. You attached the input to Atoms, and the results from Feff, but not the input to Feff. Those are probably slightly different in the two versions.
e.g. 2, the path7 in Demeter 0.9.25 is likely identical to path5 in Artemis 0.8.012 judging from the degenracy, reff, and amplitude, but their scattering name are different: (+)-S1-S2-(+) in Demeter 0.9.25 and (+)-S2-S1-(+) in Artemis 0.8.012. In my opinion, the scattring sequence of photoelectron in multiple scattering affect the paramters of paths. Why do these two paths have different scattering sequence? Thanks very much for your help.
Scattering paths that are simply reversed (Absorber-> S1 -> S2 -> Absorber vs Absorber -> S2 -> S1 > Absorber) are equivalent. --Matt
participants (3)
-
Matt Newville -
Ravel, Bruce -
woschangqiang＠126.com