DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations

Abstract

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory ToolKit). DFTTK is based on the atomate package and integrates our experiences in the last decades on the development of theoretical methods and computational softwares. It includes task submissions on all major operating systems and task executions on high-performance computing environments. Furthermore, the distribution of the DFTTK package comes with examples of calculations of phonon density of states, heat capacity, entropy, enthalpy, and free energy under the quasi-harmonic phonon scheme for the stoichiometric phases of Al, Ni, Al 3 Ni, AlNi, AlNi 3 , Al 3 Ni 4 , and Al 3 Ni 5 , and the fcc solution phases treated using the special quasirandom structures at the compositions of Al 3 Ni, AlNi, and AlNi 3 .