Recent developments of the rmcpow method for structural modelling Original Research Article

rmcpow is a program for modelling both lattice and magnetic disorders in powder crystalline materials by direct calculation of the structure factor, including diffuse scattering, and comparison with experimental neutron diffraction data. Here, we report recent developments, including (a) the ability to combine neutron and X-ray diffraction data, (b) the ability to use multiple spin types, and (c) the ability to directly swap atoms which can substitute onto the same crystallographic site. We also report the first applications of rmcpow to ab initio modelling of magnetic structures.