Empowering materials science with VASPKIT: a toolkit for enhanced simulation and analysis.

Abstract

Driven by rapid advances in high-performance supercomputing, computational materials science has emerged as a powerful approach for exploring, designing, and predicting material properties at the atomic and molecular scales. Among the various computational tools developed in this field, the Vienna Ab initio Simulation Package (VASP) stands out as a widely adopted and highly versatile platform for performing first-principles density functional theory (DFT) calculations. VASP is widely used to explore electronic structures, phonon behavior, magnetic properties, thermodynamics and catalytic mechanisms across a diverse range of materials systems. Despite its robust capabilities, utilizing VASP requires expertise in setting up simulations and analyzing results, which can be time consuming and technically challenging. To address these barriers, VASPKIT was developed as a comprehensive toolkit to simplify the workflow for VASP users. VASPKIT streamlines both preprocessing and postprocessing tasks, enabling users to generate essential input files based on customizable parameters and automate computational workflows. The postprocessing features of VASPKIT allow for efficient analysis of electronic, mechanical, optical and catalytic properties, thereby substantially reducing the need for advanced programming expertise. This protocol provides a detailed guide to using VASPKIT, including practical examples to demonstrate its versatility and utility in conducting and analyzing DFT calculations. For instance, the computation of elastic constants, electronic band structures and density of states for a graphene system can typically be completed within half an hour, depending on the computational resources available. By offering step-by-step guidance, this protocol aims to further expand the accessibility and impact of VASPKIT in the field of computational materials science.