VASPKIT: A Pre- and Post-Processing Program for VASP code
Year: 2019
Type: preprint
Abstract: The VASPKIT program aims to manipulate and analyze the input and output filesfrom 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.
Source: arXiv (Cornell University)
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2969542566