[RMCProfile-users] Fail to fit Bragg Profile

[Changhao Zhao]

Hi Yuanpeng,

This problem has been solved. Thanks for your reply.

Best,
Changhao
________________________________
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> on behalf of Yuanpeng Zhang <zhangy3 at ornl.gov>
Sent: Monday, September 10, 2018 9:19 PM
To: rmcprofile-users at shadow.nd.rl.ac.uk
Subject: Re: [RMCProfile-users] Fail to fit Bragg Profile

Hi Changhao,

Not sure whether your problem has been solved. But if not, could you
please send me a copy of your attachment since I couldn't get it via the
mailing list for some reason? Thank you!

Cheers,
Yuanpeng

*Dr. Yuanpeng Zhang*
Postdoctoral Research Associate
Chemical and Engineering Materials Division
Neutron Science Directorate

Oak Ridge National Laboratory
1 Bethel Valley Road
Bldg. 8600, Room C-509-C, Mailstop 6454
Oak Ridge, TN 37831-6475
Mobile | 865-335-4818
Email | zhangy3 at ornl.gov <mailto:zhangy3 at ornl.gov> | Web |
aipeng1990.life <http://aipeng1990.life>
On 09/03/2018 08:47 AM, Changhao Zhao wrote:
> 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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