In working with many simulation programs, it is necessary to start with a description of the proposed trial structure. This entails knowledge about the elements incorporated in the structure and a description of the crystal lattice of the trial structure.
For the atomic properties, we make use of the quick and simple program, hermsk, providing a Hartree-Fock determination of elemental radial wave functions and subshell energies created by Herman & Skillman. Background, instructions, sample inputs and outputs, and copies of the program are available here, as well as more information.
For the crystal properties, we make use of a classic muffin-tin calculation provided by the mufpot program . The site provides background, etc. the same as listed above for the hermsk program.