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 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

Dependencies

Required packages:

• lxml>=4.2.5
• Matplotlib>=2.0.0
• NumPy>=1.13.3
• SciPy>1.1.0
• Pandas>=0.23.4
• Pymatgen>=2018.12.12

Installation

To install it, first install all dependencies, then make a copy of the source code:

git clone https://github.com/qzhu2017/vasprun.git

Then, inside of the downloaded directory, run

python setup.py install

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

import vasprun
print(vasprun.__version__)

Tutorials

• Using vasprun from the command line
  • Overview
  • 1, A quick look up
  • 2, Plot DOS
  • 3, Plot Band structure
  • 4, IR intensity analysis
• Using vasprun as a python library
  • 0, Load the file
  • 1, Parse the convergence
  • 2, Extract the useful info
  • 3, useful functions

Modules

• vasprun package
  • Subpackages