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 <bravel@bnl.gov>:

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/
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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
web:http://www.uu.se/