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 (developed jointly with R.M. Feenstra).
- 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.
- Felect calculates the electronic free energy and entropy from a VASP EIGENVAL file.
- pdoscar parses VASP DOSCAR files to extract total and partial DOS in a format suitable for plotting.