Joint Density of StatesΒΆ

This example shows how plot the different contributions to the electronic joint density of states of Silicon

  • ../_images/sphx_glr_plot_ejdos_001.png
  • ../_images/sphx_glr_plot_ejdos_002.png
  • ../_images/sphx_glr_plot_ejdos_003.png

Out:

/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()
/Users/gmatteo/git_repos/pymatgen/pymatgen/symmetry/bandstructure.py:63: UserWarning: The input structure does not match the expected standard primitive! The path can be incorrect. Use at your own risk.
  warnings.warn("The input structure does not match the expected standard primitive! "
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()

import abipy.data as abidata
from abipy.abilab import abiopen

# Extract the bands computed with the SCF cycle on a Monkhorst-Pack mesh.
with abiopen(abidata.ref_file("si_scf_WFK.nc")) as wfk_file:
    ebands = wfk_file.ebands

# Select the valence and conduction bands to include in the JDOS
# Here we include valence bands from 0 to 3 and the first conduction band (4).
vrange = range(0, 4)
crange = range(4, 5)

# Plot joint-DOS.
ebands.plot_ejdosvc(vrange, crange)

# Plot decomposition of joint-DOS in terms of v --> c transitions
ebands.plot_ejdosvc(vrange, crange, cumulative=False)

# Show optical (vertical) transitions of energy 2.8 eV
with abiopen(abidata.ref_file("si_nscf_GSR.nc")) as gsr_file:
    gsr_file.ebands.plot_transitions(2.8)

Total running time of the script: ( 0 minutes 0.940 seconds)

Gallery generated by Sphinx-Gallery