[Ifeffit] Athena open data project but not shown the curve

Carlos Triana Estupinan ctrianae at unal.edu.co
Thu Nov 5 09:06:18 CST 2015


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

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.


2015-11-03 13:42 GMT+01:00 Bruce Ravel <bravel at 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 at 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 at angstrom.uu.se
<e-mail%3Acarlos.triana at angstrom.uu.se> web:http://www.uu.se/
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