Licence and Agreements

Any scientific article or book whose results were obtained with the codes described above must properly acknowledge their use by citing the following papers:

1. A. van de Walle and G. Ceder, ``Automating First-Principles Phase Diagram Calculations'', Journal of Phase Equilibria, 23, 348, (2002).

2. A. van de Walle and M. Asta, ``Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams'', Modelling Simul. Mater. Sci. Eng. 10, 521, (2002).

3. A. van de Walle, M. Asta and G. Ceder, ``The Alloy Theoretic Automated Toolkit: A User Guide''CALPHAD Journal, 26, 539, (2002).

4. A. van de Walle, ``Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit'', Calphad Journal 33, 266, (2009).

5. As of version 2.81, the algorithm to generate superstructures has been improved based on the ideas in G. L. W. Hart and R. W. Forcade, ``Algorithm for generating derivative structures,'' Phys. Rev. B 77, 224115, (2008).

6. If the constituent strain extension is used: D. B. Laks and L. G. Ferreira and S. Froyen and A. Zunger, Phys. Rev. B 46, p. 12587 (1992).

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 (avdw@alum.mit.edu).

Users are free to modify the code solely for their personal use and are encouraged to share their improvements with the author at (avdw@alum.mit.edu). Their contributions will be acknowledged in the present section, in future versions of this manual.