VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

We present the VASPKIT, a command-line program that aims at providing a robust 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 modul...

Full description

Saved in:
Bibliographic Details
Published in:Computer physics communications Vol. 267; p. 108033
Main Authors: Wang, Vei, Xu, Nan, Liu, Jin-Cheng, Tang, Gang, Geng, Wen-Tong
Format: Journal Article
Language:English
Published: Elsevier B.V 01.10.2021
Subjects:
Command line
Elastic mechanics
Electronic properties
Engineering, computing & technology
General Physics and Astronomy
Hardware and Architecture
High-throughput
High-throughput analysis
Ingénierie, informatique & technologie
Input files
Interactive user interfaces
Materials science & engineering
Molecular dynamics
Optical
Optical properties
Physics - Materials Science
Physics and Astronomy (all)
Property
Science des matériaux & ingénierie
User friendly interface
Wave-function
High-throughput
Molecular dynamics
Electronic properties
Elastic mechanics
Wave-function
Optical properties
ISSN:0010-4655, 1879-2944, 1879-2944
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We present the VASPKIT, a command-line program that aims at providing a robust 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, 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 and tutorials are available on its official website vaspkit.com. Program title: VASPKIT CPC Library link to program files:https://doi.org/10.17632/v3bvcypg9v.1 Licensing provisions: GPLv3 Programming language: Fortran, Python Nature of problem: This program has the purpose of providing a powerful and user-friendly interface to perform high-throughput calculations together with the widely-used VASP code. Solution method: VASPKIT can extract, calculate and even plot the mechanical, electronic, optical and magnetic properties from density functional calculations together with bash and python scripts. It can run in either interactive user interface or command line mode.
Bibliography:scopus-id:2-s2.0-85108718533
ISSN:0010-4655
1879-2944
1879-2944
DOI:10.1016/j.cpc.2021.108033