Nuclear Techniques ›› 2020, Vol. 43 ›› Issue (3): 30501-030501.doi: 10.11889/j.0253-3219.2020.hjs.43.030501

• NUCLEAR PHYSICS, INTERDISCIPLINARY RESEARCH • Previous Articles     Next Articles

VaspCZ: an efficient VASP computation assistant program

Zhengde ZHANG1,2,Menglu TAN1,2,Cuilan REN1,Ping HUAI1,3,4()   

  1. 1.Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
    2.University of Chinese Academy of Sciences, Beijing 100049, China
    3.School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China
    4.Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201204, China
  • Received:2019-10-31 Revised:2020-01-06 Online:2020-03-15 Published:2020-03-24
  • Contact: Ping HUAI E-mail:huaiping@sinap.ac.cn
  • About author:ZHANG Zhengde, male, born in 1992, graduated from Beihang University in 2011, doctoral student, focusing on materials science
  • Supported by:
    the Strategically Leading Program of Chinese Academy of Sciences(XDA02040100);National Natural Science Foundation of China(11605273)

Abstract: Background

With the improvement of computing power and the rise of high-throughput computing, researchers usually need to perform a large number of repeated instructions to submit scientific tasks and further check their computational results during material theoretical calculations. Generally, these instructions are simple, cumbersome and time consuming.

Purpose

This study aims to improve the efficiency of scientific calculations by using VASP code.

Methods

The material theory calculation assistant program, VaspCZ, developed by using Python languages, is summarized to form a general github open source project, which provides detailed user documents, examples and application programming interfaces (API).

Results

VaspCZ, an efficient VASP computation assistant program includes two parts: the software part and API part. The software part provides the command line user interface, which enabled the researchers to complete the VASP calculations with the basic Linux command. The API part provides the bottom layer library to realize the custom calculation (such as high-throughput calculation, writing advanced application, etc.) for the researchers with python experiences.

Conclusions

It is proved by practice that the efficiency of theoretical calculation of materials using VASP can be significantly improved by aid of this assistant program.

Key words: First-principles, VASP, assistant program, electronic structure calculation, transient state calculation

CLC Number: 

  • TL341