plot DOS & Band Structure

This python script plots dos and band using VASP results

画DOS

%matplotlib inline
from pymatgen.io.vasp import Vasprun
from pymatgen.electronic_structure.plotter import DosPlotter

v = Vasprun('Si-dos/vasprun.xml')
tdos = v.tdos
plotter = DosPlotter()
plotter.add_dos("Total DOS", tdos)
plotter.show(xlim=[-5, 5], ylim=[0, 4])

画pDOS

%matplotlib inline
from pymatgen.io.vasp import Vasprun
from pymatgen.electronic_structure.plotter import DosPlotter

v = Vasprun('Si-dos/vasprun.xml')
cdos = v.complete_dos
element_dos = cdos.get_element_dos()
plotter = DosPlotter()
plotter.add_dos_dict(element_dos)
plotter.show(xlim=[-5, 5], ylim=[0, 1])

画band structure

from pymatgen.io.vasp import Vasprun, BSVasprun
from pymatgen.electronic_structure.plotter import BSPlotter

v = BSVasprun("Si-band/vasprun.xml")
bs = v.get_band_structure(kpoints_filename="Si-band/KPOINTS",line_mode=True)
plt = BSPlotter(bs)
plt.get_plot(vbm_cbm_marker=True,ylim=(-3,3))
plt.show()