The Alloy Theoretic Automated Toolkit: A user guide

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. (C) 2003 Elsevier Science Ltd. All rights reserved.