aiidalab/aiidalab-qe

Improve the pdos plot

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Ensure band plot is the same when combined with PDOS or when not combined (combined looks better). See also other issue being discussed by C&G. In particular, have horizontal line at Fermi level.

Default PDOS zoom/scaling: for the starting one, scale PDOS max value only in visible range (if you do PDOS of gold, it’s very tiny because, out of scale, there are the semicore p levels). Only use the max pdos from the home.

Screenshot from 2024-09-26 11-47-57

Default zoom: PDOS look tiny. I would do zoom within the visible range.

Screenshot from 2024-09-26 11-48-03

If I do autoscale, I see why - semicore p at ~-60eV.

PDOS selectors:

  • Do not require ‘update plot’ button. If you want it only for the text box ‘select atoms’, move button to the right and call it ‘apply’, only for select atoms.
  • In select atoms, leave in gray an example of the syntax, e.g. “1,2,4-6” or similar
  • Do not sum “1s” and “2s”
  • Change “Update plot” to “apply selection”. And selection from the dropdown should affect immediately.