Tag: rmc_tricks

  • Using tail constraint in RMCProfile

    Sometimes, the distance window constraint used in RMCProfile fitting will cause some spikes in the tail region of some partial PDFs. In this case, the tail constraint could be applied to suppress those unphysical spikes. To do this, one can refer to the following tutorial video, which uses OriginLab for extracting parameters of a Boltzmann…

  • Same type of atom on different sites in RMC fitting

    Posted on November 11, 2021, by Yuanpeng Zhang In practice, there are many cases where we will have the same type of atom occupying different crystallographic sites, e.g., the A and B sites in spinel systems. Taking the high entropy spinel system as an example, if we want to treat atoms of the same type…