Bands + DOS

This example shows how to compute the DOS and plot a band structure with DOS using two GSR files.

Out:

/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()
nscf_ebands.efermi 5.5984532787385985
gs_ebands.efermi 5.5984532787385985

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

# Open the file with energies computed on a k-path in the BZ
# and extract the band structure object.
with abiopen(abidata.ref_file("si_nscf_GSR.nc")) as nscf_file:
    nscf_ebands = nscf_file.ebands

# Open the file with energies computed with a homogeneous sampling of the BZ
# and extract the band structure object.
with abiopen(abidata.ref_file("si_scf_GSR.nc")) as gs_file:
    gs_ebands = gs_file.ebands

# Compute the DOS with the Gaussian method (use default values for
# the broadening and the step of the linear mesh.
edos = gs_ebands.get_edos()

# Plot bands and DOS.
nscf_ebands.plot_with_edos(edos, e0=None, with_gaps=True)

print("nscf_ebands.efermi", nscf_ebands.fermie)
print("gs_ebands.efermi", gs_ebands.fermie)