PDFFIT, a program for full profile structural refinement of the atomic pair distribution function

Abstract

The programPDFFITis designed for the full profile structural refinement of the atomic pair distribution function (PDF). In contrast to conventional structure refinement based on Bragg intensities, the PDF probes thelocalstructure of the studied material. The program presented here allows the refinement of atomic positions, anisotropic thermal parameters and site occupancies as well as lattice parameters and experimental factors. By selecting individual atom types one can calculate partial and differential PDFs in addition to the total PDF. Furthermore one can refine multiple data sets and/or multiple structural phases. The program is controlled by a command language which includes a Fortran style interpreter supporting loops and conditional statements. This command language is also used to define the relation between refinement parameters and structural or experimental information, allowing virtually any constraint to be implemented in the model.PDFFITis written in Fortran-77, and the source code and documentation are availableviathe World Wide Web.