Pltkit

Pltkit is a data processing and visualization tool under development, designed for computational material science. Its functions include preparing input files for VASP, generating high-symmetry paths from POSCAR/cif files, and plotting electronic DOS/band structures as well as phonon DOS/band structures from Phonopy results, among other tasks.

Prerequisites

Python Version

Python 3.9+

Required Packages

• pymatgen
• ase
• matplotlib
• pandas

Usage

High-symmetry path within the first Brillouin zone.

Example Python Script:

from structure import high_symm_k_path

structure = "POSCAR file path"
print(high_symm_k_path(structure))

Output:

({'GAMMA': [0.0, 0.0, 0.0], 'Z': [0.0, 0.0, 0.5], 'M': [0.5, 0.5, 0.0], 'A': [0.5, 0.5, 0.5], 'R': [0.0, 0.5, 0.5], 'X': [0.0, 0.5, 0.0]}, [('GAMMA', 'X'), ('X', 'M'), ('M', 'GAMMA'), ('GAMMA', 'Z'), ('Z', 'R'), ('R', 'A'), ('A', 'Z'), ('X', 'R'), ('M', 'A')])

Phonon band structure.

Example Python Script:

from phonon import PhonopyResult

file = "phonon calculation result folder"
x = PhonopyResult(file)
x.band_plot(write=True)

Example Output: