VASPKIT: A Pre- and Post-Processing Program for VASP code

Abstract

The VASPKIT program aims to manipulate and analyze the input and output files from the widely-used VASP electronic structure package. It mainly includes two modules. The pre-processing module is designed to prepare and manipulate input files such as generation of necessary input files, symmetry analysis, arbitrary supercell transformation, suggested band paths generation for any crystal structure. The post-processing module is used to extract and analyze the raw output files obtained from the VASP package, including the calculated data about elastic mechanics, electronic structure, charge/spin density, electrostatic potential, optical and wave function in real space, etc. VASPKIT can be conveniently run in a menu mode or command line mode. This article gives an overview of the program structure and presents illustrative examples for some of its uses. Furthermore, it continues to be under development, with growing functionality, currently only supports VASP, however, it easy to extend it to working directly with files from other electronic structure packages.