[RMCProfile-users] Question about reciprocal and real space fitting

[李强]

Dear all,
Recently I had been doing some RMC for alloy  samples. When compared the results from reciprocal and real space fitting, some error came across.
1. Using the reciprocal space data like F(Q) without the resolution-correction, some dummy segregation may generate which had been proved to be impossible  from the sharp diffraction data of high resolution and TEM pictures.
After I used the resolution-correction in real-space fitting(value of this parameter was evaluated from the attenuation of D(r) of standard sample of CeO2), much more reliable structure was obtained.
How can I get the resolution-correction file for reciprocal fitting?Is the way I get the correction parameter for real space fitting reliable?
2. Direct fitting for real space has some difference in the low-distance range like the slope from number density and ripples from FT. Is there some skills to improve them?
Attachments are part of the files.
Thanks. 





--

Qiang Li

Department of Physical Chemistry

University of Science and Technology Beijing

Yejin Bld 914 Room, Xueyuan Road 30

Beijing 100083, China
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