VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code

VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code

May 7, 2021 | Wei Wang, Nan Xu, Jin-Cheng Liu, Gang Tang, Wen-Tong Geng
VASPKIT is a command-line program designed to facilitate high-throughput analysis of material properties from VASP code output. It consists of pre- and post-processing modules, enabling users to prepare input files, perform symmetry analysis, supercell transformation, and k-path generation. The post-processing module extracts and analyzes data on elastic mechanics, electronic structure, charge density, electrostatic potential, optical coefficients, and wave function plots. VASPKIT supports both interactive and command-line modes, allowing for high-throughput calculations with bash scripts. It is compatible with Linux, MacOS, and Windows and is available for download from its official website. The program has been used to perform high-throughput screenings of two-dimensional semiconductors, demonstrating its efficiency and versatility in material science research.VASPKIT is a command-line program designed to facilitate high-throughput analysis of material properties from VASP code output. It consists of pre- and post-processing modules, enabling users to prepare input files, perform symmetry analysis, supercell transformation, and k-path generation. The post-processing module extracts and analyzes data on elastic mechanics, electronic structure, charge density, electrostatic potential, optical coefficients, and wave function plots. VASPKIT supports both interactive and command-line modes, allowing for high-throughput calculations with bash scripts. It is compatible with Linux, MacOS, and Windows and is available for download from its official website. The program has been used to perform high-throughput screenings of two-dimensional semiconductors, demonstrating its efficiency and versatility in material science research.
Reach us at info@study.space
[slides and audio] VASPKIT%3A A user-friendly interface facilitating high-throughput computing and analysis using VASP code