ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method

Abstract

We have developed an interface between the all-electron density functional theory code WIEN2k, and the MIT Ab-initio Phase Stability (MAPS) code of the Alloy-Theoretic Automated Toolkit (ATAT). WIEN2k is an implementation of the full-potential linearized augmented planewave method which yields highly accurate total energies and optimized geometries for any given structure. The ATAT package consists of two parts. The first one is the MAPS code, which constructs a cluster expansion (CE) in conjunction with a first-principles code. These results form the basis for the second part, which computes the thermodynamic properties of the alloy. The main task of the CE is to calculate the many-body potentials or effective cluster interactions (ECIs) from the first-principles total energies of different structures or supercells using the structure-inversion technique. By linking MAPS seamlessly with WIEN2k we have created a tool to obtain the ECIs for any lattice type of an alloy. We have chosen fcc Al–Ti and bcc W–Re to evaluate our implementation. Our calculated ECIs exhibit all features of a converged CE and compare well with literature results.