[RMCProfile-users] [EXTERNAL] help with RMCProfile Tutorial

Zhang, Yuanpeng zhangy3 at ornl.gov
Tue Sep 28 22:23:51 BST 2021

Hi Yiyi,

Did not realize you have some attachments in the email. So, I have figured out the issue which is something to do with the absorption coefficient reading and writing for Bragg refinement.

I intended to update RMCProfile package before but somehow the packages were not updated properly. Anyways, as I mentioned in earlier email, if you grab the new packages available here,


the issue should be gone.

Please let me know if any issues.



Dr. Yuanpeng Zhang
Neutron Scattering Scientist
Spallation Neutron Source

Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov> | Web: https://www.iris2020.net<https://www.iris2020.net/>

From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> on behalf of YIYI YAO via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk>
Date: Tuesday, September 28, 2021 at 4:46 AM
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: YIYI YAO <yiyiyao at ucla.edu>
Subject: [EXTERNAL] [RMCProfile-users] help with RMCProfile Tutorial

I am a graduate student at UCLA and I have some total scattering data of
MoS2 collected at APS that has been FT to obtain a G(r) PDF.

I'd like to use RMC profile to simulate some disordered structures and give
some insight into features in the PDF.

I've downloaded RMCProfile (and Xming), and have just been trying to follow
the exercises in the RMC Tutorial pdf, and am having some trouble with
Exercise 3 (RMC Refinement on SF6). I have copied the files from the "ex_3"
directory, created the "initial_fit" directory, changed the TIME_LIMIT and
SAVE_PERIOD in the ".dat' file to 0.00 minutes, and run the command:

*rmcprofile rmcsf6_190k*

The terminal window output didn't seem to show any errors
[image: image.png]
but it does not seem that a ".out" file or ".braggout" file was produced.
When I tried to follow the next step of plotting the partial radial
distribution functions with the command:

*rmcplot.bat rmcsf6_190k*

[image: image.png]
it seems like the X server timed out or wasn't able to connect? No plot was

I'm not sure what happened or what the problem is, but it doesn't seem to
have generated any initial fit.

Any help you could offer would be greatly appreciated!

Thank you,
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