band-pdos-workflow-QE

This repository provides a Python-based automated workflow for calculating the band structure and projected density of states (PDOS) of materials using Quantum ESPRESSO and ASE. Simply provide a CIF file, and the workflow will handle everything from structure optimization to post-processing and visualization.

Features

• Accepts CIF files as input.
• Automates structure optimization, SCF, NSCF, band structure, and PDOS calculations.
• Supports post-processing and visualization of results.
• Modular and extensible codebase.

Table of Contents

• K-Point Convergence Testing
• Energy Cutoff Convergence Testing

K-Point Convergence Testing

1. Navigate to the test/kpoints_convergence_check folder:

    cd test/kpoints_convergence_check/BN
   

2. Run the run.sh script with the required arguments:

    ./run.sh
   

3. The script will generate a plot (kpoint_convergence.png) showing the energy as a function of k-point grids.

   

4. For more information, refer to the inline documentation in the scripts:

   python kpoints_convergence.py --help
   
   

Energy Cutoff Convergence Testing

1. Navigate to the test/ecut_convergence_check folder:

    cd test/ecut_convergence_check/Si
   

2. Run the run.sh script with the required arguments:

    ./run.sh
   

3. The script will generate a plot (cutoff_convergence.png) showing the energy as a function of k-point grids.

   

4. For more information, refer to the inline documentation in the scripts:

   python cutoff_convergence.py --help