A set of tools for alloy theory analysis in combination with first-principles calculation packages. Free energy and thermodynamic phase diagrams of alloy systems are calculated by combining the cluster expansion method with Monte Carlo simulations. Interfaces with major first-principles code including Quantum Espresso, VASP, and ABINIT are provided.
The files included in this distribution cannot be further distributed either in their original or in a modified form without consent of the author, Axel van de Walle (email@example.com). Users are free to modify the code solely for their personal use and are encouraged to share their improvements with the author at (firstname.lastname@example.org).