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Phonon Calculations with Phonopy and VASP

This repository provides a set of Python and shell scripts for performing phonon calculations using Phonopy and VASP. The workflow consists of the following steps:

  1. Prepare the necessary input files for VASP.
  2. Run VASP calculations on displaced structures.
  3. Collect forces and generate the FORCE_SETS file.
  4. Calculate the force constants and the phonon band structure.
  5. Plot the phonon band structure.

Prerequisites

Install the required Python packages using pip:

pip install phonopy numpy matplotlib

Usage

  1. Place your VASP POSCAR file in the working directory.

  2. Modify the prepare_phonon_calculation.py script to set the supercell size for the phonon calculation. Then, run the script to generate displaced structures and the disp.yaml file:

python prepare_phonon_calculation.py

  1. Prepare the necessary VASP input files (INCAR, KPOINTS, POTCAR) for running the calculations on the displaced structures.

  2. Update the num_displacements variable in the run_vasp_phonon.py script according to the number of displacement configurations. Adjust the VASP command and the number of processors as needed. Run the script to perform VASP calculations on the displaced structures:

python run_vasp_phonon.py

  1. Run the collect_forces.py script to collect forces from the VASP calculations and generate the FORCE_SETS file:

python collect_forces.py

  1. Create a Phonopy configuration file (phonopy.conf) to define the settings for the band structure calculation. Adjust the supercell size (DIM), mesh size (MP), and band paths (BAND) as needed:

  2. Run Phonopy to calculate the force constants and the phonon band structure:

phonopy -c POSCAR --fc FORCE_SETS --dim="2 2 2" --band="0 0 0 0.5 0.5 0 0.5 0.5 0.5 0 0 0"

  1. Run the plot_band_structure.py script to visualize the phonon band structure: