[RMCProfile-users] Bragg fitting

[Von Dreele, Robert B.]

Dear Lemuel,
This is usually because there’s not enough weight given to the Bragg data. It might be best to increase its weight and then repeat the RMCProfile run from the beginning as you may have fallen into a minimum that would be difficult to get out of with out sufficient Bragg contribution.
Besy,
Bob

From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Lemuel Crentsil via rmcprofile-users
Sent: Monday, June 17, 2024 11:26 AM
To: rmcprofile-users at rmcprofile.org
Cc: Lemuel Crentsil <lemuel.crentsil at chch.ox.ac.uk>
Subject: [RMCProfile-users] Bragg fitting

Dear all, I am currently trying to use RMCProfile to do a refinement on x-ray data. I have used RMCProfile before and I'm familiar with the set up files etc. . With this refinement, I get a very poor Bragg fit that doesn't match the fit that
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Dear all,



I am currently trying to use RMCProfile to do a refinement on x-ray data. I have used RMCProfile before and I'm familiar with the set up files etc..



With this refinement, I get a very poor Bragg fit that doesn't match the fit that I achieved with GSAS. I used get_gsas_bragg to extract the required files and used the .cif file exported from GSAS to create the supercell with rmc6f.



Any thoughts?



Lemuel

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