Beispiel #1
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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")
Beispiel #2
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# -*- 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")
Beispiel #3
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#!/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")