Posts from RMCProfile development group

  • 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.…

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  • 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…

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  • Data pre-processing for RMCProfile

    General steps/checks to go through for a reasonable RMC fitting 1. Reciprocal space In RMCProfile, we follow the convention of defining symbols for various functions as presented in section-2 of Ref. [1]. It is always strongly recommended that before feeding the data into RMCProfile, we should check the format of the data to see whether it…

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