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| from pymatgen.io.vasp.outputs import Vasprun | |
| from pymatgen.electronic_structure.plotter import BSPlotter | |
| from pymatgen.electronic_structure.core import Spin | |
| import matplotlib.pyplot as plt | |
| def get_band_structure(vasp_xml_path): | |
| vasprun = Vasprun(vasp_xml_path) | |
| try: | |
| # Get the band structure | |
| band_structure = vasprun.get_band_structure(line_mode=True) | |
| k_points = [k.frac_coords for k in band_structure.kpoints] | |
| energies = band_structure.bands | |
| ek = list(energies.keys()) | |
| for key in ek: | |
| if key == Spin.up: | |
| energies[1] = energies.pop(key) | |
| if key == Spin.down: | |
| energies[-1] = energies.pop(key) | |
| return band_structure, {"k_points": k_points, "energies": energies} | |
| except: | |
| return None | |
| def get_band_gap(vasprun_xml_path): | |
| vasprun = Vasprun(vasprun_xml_path) | |
| band_structure = vasprun.get_band_structure() | |
| # Check if the material is a metal (no band gap) | |
| if band_structure.is_metal(): | |
| return "Metallic character, no band gap" | |
| # Get band gap information | |
| gap_info = band_structure.get_band_gap() | |
| return gap_info | |
| def plot_bands_structure(band_structure): | |
| plotter = BSPlotter(band_structure) | |
| plot = plotter.get_plot() | |
| plt.show() | |
| return plot | |
| # vaspxml_path="/Users/voicutomut/Documents/GitHub/BespokeMaterials/DB/Databases/JARVIS/JARVIS2D/OPT-Bandst/JVASP-13600/vasprun.xml" | |
| # band_structure, numerics =get_band_structure(vaspxml_path) | |
| # print(band_structure) | |
| # print(numerics ) | |
| # plot_bands_structure(band_structure) | |
| # print(get_band_gap(vaspxml_path)) | |
| # # plot | |
| # # import numpy as np | |
| # # k_points=numerics["k_points"] | |
| # # energies= numerics["energies"] | |
| # # # Creating the plot | |
| # # distances = [0] | |
| # # for i in range(1, len(k_points)): | |
| # # # Calculate the distance between successive k-points | |
| # # distance = np.linalg.norm(k_points[i] - k_points[i-1]) | |
| # # distances.append(distances[-1] + distance) | |
| # # | |
| # # print("energies:", energies) | |
| # # ene=[b for b in energies] | |
| # # for b in ene: | |
| # # bands=energies[b] | |
| # # for b_ in bands: | |
| # # plt.plot(distances, b_) | |
| # # | |
| # # plt.xlabel("K-point Path") | |
| # # plt.ylabel("Energy (eV)") | |
| # # plt.title("Band Structure") | |
| # # plt.show() | |