VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
2019/08/31 by Vei Wang, Nan Xu, Jin Cheng Liu +5 · 7,568 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Code generation #Compiler #Computational science #Computer science #Data structure #Electronic and Structural Properties of Oxides #Executable #Fortran #Graphical user interface #High-pressure geophysics and materials #Interface (matter) #Operating system #Programming language #Python (programming language) #Scripting language #Throughput #User Friendly #User interface #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.cpc.2021.108033
published in Computer Physics Communications 267, 108033 (Elsevier BV) · 33 pages, 19 figures
openalex created_date 2020/07/02 · arxiv created 2021/05/06 · openalex publication_date 2021/05/28 · arxiv updated 2021/06/03 · openalex updated_date 2026/08/05
Abstract
We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of mainly the pre- and post-processing modules. The former module is designed to prepare and manipulate input files such as the necessary input files generation, symmetry analysis, supercell transformation, k-path generation for a given crystal structure. The latter module is designed to extract and analyze the raw data about elastic mechanics, electronic structure, charge density, electrostatic potential, linear optical coefficients, wave function plots in real space, and etc. This program can run conveniently in either interactive user interface or command line mode. The command-line options allow the user to perform high-throughput calculations together with bash scripts. This article gives an overview of the program structure and presents illustrative examples for some of its usages. The program can run on Linux, MacOS, and Windows platforms. The executable versions of VASPKIT and the related examples, together with the tutorials, are available in its official website vaspkit.com.
Citations
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