DOS Analysis Tool

This repository contains a set of Python scripts for analyzing the density of states (DOS) from VASP output files. The scripts are designed to read DOSCAR and POSCAR files and automatically visualize the projected density of states (PDOS) data.

Table of Contents

• Installation
• Example Usage
• Contributing
• License

Installation

To use these scripts, you need to have Python installed on your system along with the following packages:

• numpy
• matplotlib

You can install the required packages using pip:

pip install numpy matplotlib

Put the folder in the Python path to ensure the scripts can be accessed and executed correctly.

Example Usage

Go into a folder where POSCAR and DOSCAR are located, and just run:

show_me_dos.py

We can change the x, y limits by using:

show_me_dos.py -xy=-5:5,-200:200

Scale up the contribution of the first element by 100 times (This case is the doping of Ti in SnO2):

show_me_dos.py -f=100,1,1 

Here are the full list of things you can do:

usage: show_me_dos.py [-h] [-i INPUT] [-d DOSCAR_NAME_INPUT] [-xy XYRANGE] [-s SIZE] [-a ATOMS] [-f FACTOR] [--colors COLORS]
                      [-o ORBITAL] [--notsave] [--nosize] [--notshow] [--pdf] [--absolute]

options:
  -h, --help            show this help message and exit
  -i INPUT, --input INPUT
                        path: default $PWD
  -d DOSCAR_NAME_INPUT, --DOSCAR_name_input DOSCAR_NAME_INPUT
                        default DOSCAR
  -xy XYRANGE, --xyrange XYRANGE
                        DOS plot x axis range format:xa:xb,ya:yb
  -s SIZE, --size SIZE  figure size a,b
  -a ATOMS, --atoms ATOMS
                        atoms range a:b, or just a number
  -f FACTOR, --factor FACTOR
                        fator a,b,c,d .. match the atoms group
  --colors COLORS       colors a,b,c,d .. match the atoms group
  -o ORBITAL, --orbital ORBITAL
                        draw certain orbital
  --notsave             not save the plot
  --nosize              not change figure size
  --notshow             not show the plot
  --pdf                 save the plot in pdf
  --absolute            absolute energy scales

More detailed usage examples will be listed here later. There are also many other functions are coming soon.

Contributing

Contributions are welcome! Please feel free to submit a pull request or open an issue if you have any suggestions or improvements.

License

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