[RMCProfile-users] Fail to fit Bragg Profile

[Changhao Zhao]

Dear all,

I have a problem fitting the X-ray Bragg profile.

My system is PMN-PT. Following is what I did:

First, I did a Rietveld refinement using EXPGUI. After I got a fairly good fit, I processed the Bragg data using "get_gsas_bragg", and exported the .cif file of the refined model. Then, I created a 16x16x16 RMC model with the command "data2config" using the .cif file.

Next, I created the main data file, and I put the experimental files, the Bragg files, the rmc6f file and the main data file in a folder. The problem arose when I run rmcprofile for zero seconds to see the initial fit. The calculated Bragg profile has an offset in the x-axis with respect to the experimental data. It is weird that the initial model can fit with the experimental data well in the GSAS refinement but has an offset in the RMC refinement.

The files I used are attached here. Can anyone help me with this problem?

Thanks,
Changhao
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