Reverse Monte Carlo modelling

RMCPOW Program

RMCPOW is a general purpose Fortran code for reverse Monte Carlo (RMC) modelling of static and dynamic disorder in crystalline materials using powder diffraction data. Starting from configurations corresponding to the average crystal structure (as obtained from e.g. Rietveld methods) the method can be used to refine the local structure. It has been developed to overcome some of the disadvantages with the standard RMC methods for crystalline materials as applied in the RMCA and RMCX programs. These include the truncation errors related to Fourier inversion of the pair correlation function in RMCA and difficulties to introduce experimental resolution in both RMCA and RMCX, particularly affecting the important constraint on the time-average long-range order that is related to the Bragg scattering information. Furthermore, RMCPOW allows a proper way of modelling magnetic structure of localised moments in crystalline materials. For a general introduction to the RMC method we strongly recommend reading the RMCA manual. To download programs click here.

******* New version now available, new examples included ******
Example of fitting the average magnetic structure of Ba2FeWO6