Posts
Posts from RMCProfile development group
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About the Metropolis Monte Carlo Method
When we have a high-dimension configuration space, e.g., a system containing hundreds of thousands of atoms with each atom carrying 3 degrees of freedom (DOF), it becomes difficult to sample the system. For example, if we want to sample the configuration with low energy (thus considered as energetically stable) or in best agreement with experimental…
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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…
