The Alloy Theoretic Automated Toolkit: A User Guide
Abstract
Although the formalism that allows the calculation of alloy thermodynamic properties from first-principles has been known for decades, its practical implementation has so far remained a tedious process. The Alloy Theoretic Automated Toolkit (ATAT) drastically simplifies this procedure by implementing decision rules based on formal statistical analysis that frees the researchers from a constant monitoring during the calculation process and automatically "glues" together the input and the output of various codes, in order to provide a high-level interface to the calculation of alloy thermodynamic properties from first-principles. ATAT implements the Structure Inversion Method (SIM), also known as the Connolly-Williams method, in combination with semi-grand-canonical Monte Carlo simulations. In order to make this powerful toolkit available to the wide community of researchers who could benefit from it, this article present a concise user guide outlining the steps required to obtain thermodynamic information from ab initio calculations.
Cite
@article{arxiv.cond-mat/0212159,
title = {The Alloy Theoretic Automated Toolkit: A User Guide},
author = {A. van de Walle and M. Asta and G. Ceder},
journal= {arXiv preprint arXiv:cond-mat/0212159},
year = {2007}
}
Comments
15 pages, 4 figures