How to plot the band structure for specific orbital? about bandstructureplots

[gVallverdu]

Hi

Question 1

Yes but you have to do the job. I will update as soon as possible a new python module with easy functions to do that, but it is still not achieve. In the meantime, you can look at this notebook about MnO but here I use plotly to do the plot.

Question 2

If you look at, for example, Cu_bands/bands_Cu.py at line 62

# set ylim for the plot
# ---------------------
emin = -10.
emax = 10.

Variables, emin and emax set the range of y axes.

Question 3

Yes, you can but you have to use Procar.data attribute from the Procar
object of pymatgen. Look at graphene/graphene.py for example.

# projected bands
data = Procar("./bands/PROCAR").data

For example, you can then get one coefficient with :

data[k][b][Orbital.py.value]

where k and b are over kpoints and bands respectively.