[RMCProfile-users] [EXTERNAL] Folding of unit cell

[Zhang, Yuanpeng]

Hi Sumit,

There are two programs that can do the collapsing – both of them are bundled with the RMCProfile package.

unitcell
thermal_ellipsoid

With thermal_ellipsoid, you can also get the calculated APDs from the collapsed unit cell.

The usage of these two little programs should be very straightforward. Please let me know if any issues.

Cheers,
Yuanpeng

--

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 Sumit Khadka via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk>
Date: Thursday, February 9, 2023 at 04:53
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: Sumit Khadka <sumitkhadka08 at gmail.com>
Subject: [EXTERNAL] [RMCProfile-users] Folding of unit cell
Is there a way to get a  refined configuration folded onto a single unit
cell directly from the .rmc6f files?
eg. Figure 9 on this paper by Zhang:
https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdoi.org%2F10.1107%2FS1600576720013254&data=05%7C01%7Czhangy3%40ornl.gov%7C84c85e5ef9cd4cba145708db0a8374ae%7Cdb3dbd434c4b45449f8a0553f9f5f25e%7C1%7C0%7C638115331950146240%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=0dDR8jvCsLNuCJO2%2FUomsVdMAvCByXfoDd4GBV2E2pY%3D&reserved=0

Sincerely,

Sumit Khadka
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