Posts
Posts from RMCProfile development group
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Bond Valence Sum Constraint in RMCProfile
A typical bond valence sum (BVS) input chunk in the RMCProfile .dat file will be something like, Some important notes concerning the parameters input will be presented at the very bottom. Make sure you don’t miss them. where A-E in the ATOM line are placeholders for the atom types involved in the RMCProfile .dat file.…
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Magnetic Structure Refinement in RMCProfile
In RMCProfile, it is possible to refine the nucleus and magnetic structure altogether, and one can find detailed instructions in section 2.11 in the manual. The magnetic scattering will be calculated for both the Bragg diffraction and the total scattering pattern in reciprocal space (see the manual for detailed formulation). Specifically for the total scattering…
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Using Topas Bragg profile in RMCProfile
As a background note, we should talk a bit about why we add in the Bragg data in RMCProfile, which actually gives the program its current name — before the Bragg data is supported in RMCProfile, the program was called RMCA. In brief, the purpose is to constraint the model from the average structure perspective.…
