Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-05-28 , DOI: 10.1016/j.cpc.2021.108033 Vei Wang , Nan Xu , Jin-Cheng Liu , Gang Tang , Wen-Tong Geng
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 summary
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.
中文翻译:
VAPKIT:使用 VASP 代码促进高通量计算和分析的用户友好界面
我们介绍了 VASPKIT,这是一个命令行程序,旨在提供一个强大且用户友好的界面,以根据 VASP 代码生成的原始数据对各种材料属性进行高通量分析。它主要由预处理和后处理模块组成。前一个模块旨在准备和操作输入文件,例如必要的输入文件生成、对称性分析、超胞变换、给定晶体结构的k路径生成。后一个模块旨在提取和分析有关弹性力学、电子结构、电荷密度、静电势的原始数据,线性光学系数,真实空间中的波函数图等。该程序可以在交互式用户界面或命令行模式下方便地运行。命令行选项允许用户与 bash 脚本一起执行高吞吐量计算。本文概述了程序结构,并提供了一些用法的说明性示例。该程序可以在 Linux、macOS 和 Windows 平台上运行。VASPKIT 的可执行版本以及相关示例和教程可在其官方网站vaspkit.com上找到。
程序概要
程序名称: VASPKIT
CPC 库程序文件链接: https : //doi.org/10.17632/v3bvcypg9v.1
许可条款: GPLv3
编程语言:Fortran、Python
问题性质:该程序旨在提供强大且用户友好的界面,以与广泛使用的 VASP 代码一起执行高吞吐量计算。
解决方法:VASPKIT可以结合bash和python脚本从密度泛函计算中提取、计算甚至绘制机械、电子、光学和磁性特性。它可以在交互式用户界面或命令行模式下运行。