Electron DOS

This example shows how to compute the DOS from the eigenvalues stored in the WFK file with the gaussian method.

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

# Open the wavefunction file computed with a homogeneous sampling of the BZ
# and extract the band structure on the k-mesh.
with abiopen(abidata.ref_file("si_scf_WFK.nc")) as gs_wfk:
    gs_ebands = gs_wfk.ebands

# Compute the DOS with the Gaussian method (default)
edos = gs_ebands.get_edos(method="gaussian", step=0.01, width=0.1)

To plot electron DOS with matplotlib use:

edos.plot(title="Silicon DOS")

For the plotly version use:

edos.plotly(title="Silicon DOS")

To plot electron DOS and IDOS with matplotlib use:

edos.plot_dos_idos(title="DOS and Integrated DOS")

For the plotly version use:

edos.plotly_dos_idos(title="DOS and Integrated DOS")