SMTG-Bham / sumo

Heavyweight plotting tools for ab initio calculations
https://smtg-bham.github.io/sumo/
MIT License
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Plotting the bandstructure along a specific high symmetry path defined by the user #229

Closed JaafarMehrez closed 9 months ago

JaafarMehrez commented 1 year ago

Suppose that we have a vasprun.xml file that corresponds to a band structure that was calculated along a high-symmetry path, such as Gamma-X-Y-S-Gamma. Is there an option in Sumo-bandplot to plot the band structure along a specific path (for instance I just want to plot the band structure along the path Gamma-X)?

ajjackson commented 10 months ago

sumo-bandplot will plot whatever path is found in the calculation data.

It is possible to set up a custom path for calculation using sumo-kgen https://smtg-bham.github.io/sumo/sumo-kgen.html#custom-k-point-paths

ajjackson commented 9 months ago

Closing for now, can re-open if there are more questions!