aiidalab / aiidalab-qe

AiiDAlab App for Quantum ESPRESSO
https://aiidalab-qe.readthedocs.io/
MIT License
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K-points list for bandstructure calculations #123

Open louisponet opened 3 years ago

louisponet commented 3 years ago

Is your feature request related to a problem? Please describe. Not a problem, just added flexibility.

Describe the solution you'd like Something along the lines of the input of QE, or rather something with a list of 3-vectors and a density/npoints along the paths.

unkcpz commented 2 years ago

The input structure in bandstructure step is the standardized primitive structure output by seekpath might rather than different from the one user give in the first place. Which may also benefit from by adding this feature.

It is surely great we can have the feature that user can give their one path but it is difficult to be less error-prone. One option is we also show the path in reciprocal space and dynamically updated it with the user defined extra path.