Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

TL;DR

This paper discusses the automation of phonon calculations in high-throughput density functional theory, analyzing convergence issues and establishing reliable methods for large-scale materials property prediction.

Contribution

It introduces an automated framework for phonon calculations in high-throughput DFT and analyzes convergence trends to improve reliability and efficiency.

Findings

Identified common convergence problems in high-throughput phonon calculations

Developed strategies to optimize phonon simulation reliability

Established guidelines for large-scale phonon property analysis

Abstract

The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning techniques. Phonon calculations have already been employed successfully to predict materials properties and interpret experimental data, e.g. phase stability, ferroelectricity and Raman spectra, so their availability for a large set of materials will further increase the analytical and predictive power at hand. Moving to a larger scale with density functional perturbation calculations, however, requires the presence of a robust framework to handle this challenging task. In light of this, we automatized the phonon calculation and applied the result to the analysis of the convergence trends for several materials. This allowed to identify and tackle some common problems emerging in this kind of simulations and to lay out the basis to obtain reliable phonon band structures from high-throughput calculations, as well as optimizing the approach to standard phonon simulations.