Plotting Band Structure

This repository provides a set of Python scripts for plotting the band structure of materials. The band structure data is processed by vaspkit after performing a VASP calculation.

Overview

This tool allows you to visualize the band structure by using the data processed from vasp calculations. The script works with band structure data in the format provided by vaspkit and can plot both spin-polarized and non-spin-polarized band structures.

File Structure

• .github/workflows: Contains the GitHub actions for continuous integration.
• Band_100.pdf: A PDF representation of a specific band structure plot.
• Band_100.png: A PNG representation of the same band structure plot.
• KLABELS: Contains the k-point labels for the band structure.
• LICENSE: The license for this repository.
• REFORMATTED_BAND.dat: The reformatted band data to be used in plotting.
• band-spin.py: Python script to plot the spin-polarized band structure.
• band.py: Python script to plot the non-spin-polarized band structure.
• README.md: Documentation for the project.

Installation

Prerequisites

• Python 3.x
• matplotlib for plotting
• numpy for numerical operations
• pandas for data handling

Steps to Install

1. Clone the repository:

   git clone https://github.com/XiaoJiang-Phy/plotting-band-structure.git

2. Navigate to the project directory:

   cd plotting-band-structure

3. Install the required Python libraries:

   pip install matplotlib numpy pandas

Usage

Step 1: Prepare the input files

Before running the scripts, ensure that you have the following files:

• REFORMATTED_BAND.dat: The reformatted band data from vaspkit.
• KLABELS: The k-point labels for the band structure.

Step 2: Run the Python script

To plot a non-spin-polarized band structure, run the band.py script:

python3 band.py

For a spin-polarized band structure, run the band-spin.py script:

python3 band-spin.py

Example

Iuput files:

• REFORMATTED_BAND.dat: The reformatted data for plotting the band structure.
• KLABELS: The file with k-point labels used in the plot.

Output:

• Band_100.pdf: A PDF plot of the band structure.
• Band_100.png: A PNG plot of the band structure.

License

This project is licensed under the MIT License - see the LICENSE file for details.