High-throughput electronic band structure calculations: challenges and tools

TL;DR

This paper discusses the challenges and solutions in high-throughput electronic band structure calculations, emphasizing standardized, robust procedures within the AFLOW/ACONVASP framework for both offline and online computational workflows.

Contribution

It introduces a standardized, automated framework for high-throughput band structure calculations applicable to multiple lattice types and user scenarios.

Findings

Framework supports 14 Bravais lattices and high-symmetry k-path standardization.

Provides an expandable web interface for online calculations.

Includes example band structures and LSDA+U parameters for Nd, Sm, and Eu.

Abstract

The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as well as solutions relying on the developed framework (Automatic Flow, AFLOW/ACONVASP). The key factors of the method are the standardization and the robustness of the procedures. Two scenarios are relevant: 1) independent users generating databases in their own computational systems (off-line approach) and 2) teamed users sharing computational information based on a common ground (on-line approach). Both cases are integrated in the framework: for off-line approaches, the standardization is automatic and fully integrated for the 14 Bravais lattices, the primitive and conventional unit cells, and the coordinates of the high symmetry k-path in the Brillouin zones. For on-line tasks, the framework offers an expandable web interface where the user can prepare and set up calculations following the proposed standard. Few examples of band structures are included. LSDA+U parameters (U, J) are also presented for Nd, Sm, and Eu.