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Add support for lobster plots about sumo HOT 6 CLOSED

smtg-ucl avatar smtg-ucl commented on August 21, 2024 2
Add support for lobster plots

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Comments (6)

utf avatar utf commented on August 21, 2024 2

One other thing I've just read is that LOBSTER supports rotating the basis set. This means we can finally get correct lm decomposed orbitals for free (e.g. px, py, pz) without having to rerun the calculation with an oriented POSCAR.

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ajjackson avatar ajjackson commented on August 21, 2024 1

Would be cool to get bring in COHP and COOP plots :-)

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obaica avatar obaica commented on August 21, 2024

I think this is a great job!

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kavanase avatar kavanase commented on August 21, 2024

Adding support for LOBSTER in sumo (using the pymatgen modules) would be a great addition! For example a band-structure with the orbital-projected bonding/anti-bonding DOS alongside (similar to the current implementation of a DOS alongside the bandstructure) would be really nice and useful to be able to do!

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ajjackson avatar ajjackson commented on August 21, 2024

Update on this: lobsterpy has been released, which provides command-line tools and plotting for LOBSTER outputs using Pymatgen https://github.com/JaGeo/LobsterPy . This tool was developed by @JaGeo to perform automatic analysis and makes some useful decisions for the user.

I implemented matplotlib stylesheet support in a similar fashion to Sumo, so while there is not yet a way to directly plot e.g. COHP alongside bands, it should be straightforward to generate plots with a consistent style for publication when using LobsterPy and Sumo for the same project.

If we do still want a COHP mode in bandplot, it should probably be a basic call to lobsterpy's "automatic-plot" features. Beyond that a lot of extra arguments would be needed to select things, and the bandplot parser is already quite complex.

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ajjackson avatar ajjackson commented on August 21, 2024

Closing for now, recommend people use LobsterPy. Can re-open / start new issue if demand is there for combination band/COHP plots, but I would note it overlaps with a more general "advanced DOS with bands" which will be a tricky UI problem.

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