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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()
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