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pranabdas / espresso

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
https://pranabdas.github.io/espresso/
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Projected band structure? #32

Open alpinnovianus opened 2 months ago

alpinnovianus commented 2 months ago

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 commented 2 months ago

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

alpinnovianus commented 2 months ago

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.