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Multiple e-DOSesΒΆ
This example shows how to compute and plot multiple electron DOSes obtained with different values of the gaussian broadening.
Out:
<Figure size 640x480 with 4 Axes>
import abipy.data as abidata
from abipy import abilab
# Open the wavefunction file computed with a homogeneous sampling of the BZ
# and extract the band structure on the k-mesh.
with abilab.abiopen(abidata.ref_file("si_scf_WFK.nc")) as gs_wfk:
gs_bands = gs_wfk.ebands
# Compute the DOS with different values of the Gaussian smearing.
widths = [0.1, 0.2, 0.3]
edos_plotter = gs_bands.compare_gauss_edos(widths, step=0.1)
# Invoke ElectronDosPlotter methods to plot results.
edos_plotter.combiplot(title="e-DOS as function of the Gaussian broadening")
edos_plotter.gridplot(title="gridplot version")
with abilab.abiopen(abidata.ref_file("ni_666k_GSR.nc")) as gsr:
ni_ebands_kmesh = gsr.ebands
edos_plotter = ni_ebands_kmesh.compare_gauss_edos(widths=[0.1, 0.2, 0.3], step=0.2)
title = "e-DOS as function of the Gaussian broadening"
edos_plotter.combiplot(dos_mode="idos+dos")
edos_plotter.combiplot(dos_mode="dos", spin_mode="resolved")
edos_plotter.gridplot(title="gridplot version")
edos_plotter.gridplot(spin_mode="resolved")
Total running time of the script: ( 0 minutes 0.857 seconds)