ALLOY DATABASE (software)
This page describes various general interest software tools developed in the course of this project.
- Wavetrans is a set of tools for extracting electronic wavefunctions from VASP WAVECAR files.
- mcmd is a hybrid Monte Carlo/molecular dynamics (MC/MD) method to accelerate configuration space sampling by swapping positions of differing atomic species during the course of a molecular dynamics run. A variant of this program incorporating replica exchange (aka parallel tempering) is also provided.