Introduction

vasprun is a python project used for quick analysis of VASP calculation solely from vasprun.xml. It has the following features:

  • band gap calculation
  • dos plot (total dos / orbital partial dos / atomic partial dos)
  • band structure plot (with color map enhancement)
  • incar/potcar/poscar generation
  • force analysys
  • Kohn-Sham orbital eigenvalue analysys
  • Infrared intensity analysis
  • dielectric constants
  • elastic constants (to add)

Version info

The current version is 1.0.0 at GitHub.

Expect updates upon request by Qiang Zhu at University of Nevada Las Vegas.

Installation and Setup

This code is written based on Python 3. Python 2.x won’t be supported

Installation

To install it, one can simply type pip install vasprun or make a copy of the source code, and then install it manually.

git clone https://github.com/qzhu2017/vasprun.git
cd vasprun
python setup.py install

This will install the module. The code can be used within Python via

import vasprun
print(vasprun.__version__)