Projected band structure?

[alpinnovianus]

Dear Pranab Das,

I find your hands-on tutorial very helpful. Thank you for making it available to the public! I'm more of a VASP user and plots with SUMO code previously, so when I use Quantum Espresso (to which SUMO is not compatible) your notebooks/scripts help me a lot!

I would like to ask if you may have a script/notebook available for projected band structure for two orbitals or two different elements in a compound.

I think they would be similar to the one you have in your website for k-resolved DOS:

notebooks/silicon-kpdos.ipynb https://pranabdas.github.io/espresso/hands-on/kpdos

but since the 'zipdata' and 'data' (line 9-10) there were extracted from the total pdos, I wasn't quite sure how to modify the script to also project several different orbitals or different elements.

would you share your plotting script for drawing such projected bandstructure plots, please?

[pranabdas]

Hi @alpinnovianus, I will think about an example calculation, but cannot confirm when I can do it.

[alpinnovianus]

Hi @alpinnovianus, I will think about an example calculation, but cannot confirm when I can do it.

Thank you. I'm looking forward to it.

A short expansion of the above notebook to plot separately the projection to s and p orbitals of silicon, or a simple binary compound to show each of the two elemental projections will be lovely, if I may suggest.