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Would be great if eg a graphene band structure worked out of the box (without manual kpoint path selection)
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I have calculated the bandstructure from wannier 90. So i don't have vasprun.xml which has been calculated along a high symmetry path. How sumo-bandstats works in that case in order to calculate the …
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For the aiida-common-workflows we do require parsing the bandstructure from CP2K. I have this already implemented here in a separate tool which does a conversion of the CP2K bandstructure output to mo…
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- [ ] Phonon DOS
- [ ] Phonon Bandstructure
- [ ] F vs T
- [ ] Renormalized Phonon Bandstructure as a function of Temp
- [ ] Grüneisen parameter
- [ ] CTE
- [ ] LTC
- [ ] NAC + LRC correction
- [ ] Wo…
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I've become a little unhappy about the `plot_bandstructure` interface, especially the fact that the kline_density has so strange units.
When Brillouin.jl is used this should be refactored.
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## Description
There is some issue with the dbus handling and I am not sure on which side this issue originates
```console
$ myst build --all
...
🌠 Converting 3 images with extensions .sv…
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It is not clear if these classes actually produce correct band structures for non-hexagonal systems. Both in finding correctly the path and in calculating the relative distances between kpoints. In ge…
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I run the following code (from the README example with Si in VASP):
bands = banduppy.BandStructure(code="vasp", spinor=False,
fPOS = f"{read_dir}/POSCAR",
…
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In DOS plots, we can select the specific atoms to project, so we can know the DOS contributions from dopants.
In bandstructure plots, can we do the same to the bands projection?
i.e. having a spag…
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Currently, when resolving output references, the full output of a previous job is queried from the database, even if only a small amount of the document is needed. For example, when executing the foll…