Posts
Posts from RMCProfile development group
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RMCProfile Installation & Setup Instructions
The RMCProfile program mainly lives on a terminal, for all operating systems. So, a successful installation means, you have the RMCProfile terminal showing up (see instructions below for howto for each different operation system) and when typing ‘rmcprofile’ on the terminal, you see some welcome message instead of some error message like ‘command not found’…
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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.…
