def plot_bs(working_dir: str = './'): vaspout = Vasprun(working_dir + "vasprun.xml") bandstr = vaspout.get_band_structure(line_mode=True) plt = BSPlotter(bandstr).get_plot() plt.savefig("band.pdf")
# -*- coding: utf-8 -*- """ Created on Fri Sep 14 16:23:21 2018 @author: hxjia """ import pymatgen from pymatgen.io.vasp.outputs import Vasprun from pymatgen.electronic_structure.plotter import BSPlotter vaspout = Vasprun("vasprun.xml") bandstr = vaspout.get_band_structure(line_mode=True) #Force the band structure to be considered as a run along symmetry lines print(bandstr.get_band_gap()) plt = BSPlotter(bandstr).get_plot(ylim=[-4, 4]) plt.yticks(range(-4, 5)) plt.savefig("band.pdf")
#!/nfshome/villa/anaconda3/bin/python from pymatgen.io.vasp.outputs import Vasprun from pymatgen.electronic_structure.plotter import BSPlotter vaspout = Vasprun("vasprun.xml") bandstr = vaspout.get_band_structure(line_mode=True) #bandstr = vaspout.get_band_structure(kpoints_filename = 'KPOINTS_labels' , line_mode=True) plt = BSPlotter(bandstr).get_plot(ylim=[-10,10]) plt.savefig("bandstructure.pdf")