Comments (6)
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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Would be cool to get bring in COHP and COOP plots :-)
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I think this is a great job!
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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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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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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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Related Issues (20)
- [Feature Discussion] Wannier90 support HOT 3
- [Feature Discussion] Comparing band structures on the same plot HOT 7
- What is the recommended way to use band.dat from sumo-bandplot? HOT 2
- sumo-optplot failed to plot optical absorption spectra diagrams of VASP GW+BSE computation. HOT 17
- The correct method of passing `Positional Arguments` to this tool. HOT 11
- A lot of link cannot be found HOT 4
- Sumo-bandplot fails with KeyError: <Spin.up: 1> HOT 2
- Plotting the bandstructure along a specific high symmetry path defined by the user HOT 2
- sumo phonon plot erro HOT 2
- Band-edge positions evaluated via sumo-bandstats in collinear antiferromagnetic NiO HOT 3
- strange DOS shape HOT 4
- Is it possible to plot the projected band structure of the lm-decomposed orbitals?
- error plotting band structure HOT 4
- DOS plot from DOSCAR(.lobster) HOT 5
- How to rotate Octahdrals locally along with unit cell axis HOT 14
- Separating spin-up and spin-down contributions in sumo-bandplot output .dat file HOT 2
- sumo-dosplot showing error ValueError: invalid literal for int() with base 10: '!' HOT 13
- Effective mass
- How to change yellow band color to red bands in band strcture? HOT 1
- AttributeError: 'NoneType' object has no attribute 'group' (Plotting DoS) HOT 7
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