Dear
Bruce
I am doing calculation of EXFAS for a amorphous structure created by
molecular dynamics. I am using FEFE to obtain chi(k) and the file xmu,
however, when comparing with experimental data with the calculated EXFAS I
have the following problems.
1) The Fourier transform of the EXAFS calculated by FEFF has the same shape
that the experiment spectra, however it is higher in amplitude.
2) The calculated EXFAS by FEFF has the same oscillation in K-space, but it
does not match the oscillation in K (both of them are shifted to each
other).
I am wondering if I need to do an extra correction to the calculated EXAFS
by FEFF in order to match the K-space and the amplitude in R-sapace. Shall
I change the energy shift or the Edge step to match the experimental
spectra. I so, how can I am sure about the obtained spectra really
correspond to my molecular dynamics simulation.
Thanks for your help.
Regards.
2015-11-03 13:42 GMT+01:00 Bruce Ravel
On 10/28/2015 08:44 PM, 百度知道用户 wrote:
Hi all, I processed a series of data using IFEFFIT Athena, and saved it as a project. Later, when I opened the project in IFEFFIT Athena, the plot window did not show the curve. I tried to open the project in Demeter Athena, but popuped "Can't call method "datatype" on an undefined value". The data curve was also not shown. I want to know what happened to this? Are the data damaged? I am very thankful if this problem can be solved.
It is hard to address a problem like this without an actionable bug report. See http://bruceravel.github.io/demeter/pods/bugs.pod.html
B
-- Bruce Ravel ------------------------------------ bravel@bnl.gov
National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973
Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/ _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
--
*Carlos Augusto Triana Estupiñan (C.A. Triana-E) Physicist M.Sc. In
Physical Sciences-Research PhD Student-Research Ångströmlaboratoriet,
Lägerhyddsv. 1 Solid State physics Uppsala University, Box 534 751 21
Uppsala, Sweden Tel: +46 018 471 3144 e-mail:carlos.triana@angstrom.uu.se
