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Updated the protocols to accomodate the suggestions proposed on issue #959 in aiidalab_qe. #1052

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Minotakm
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Hey all,

There is an ongoing discussion regarding why the DOS sometimes misses peaks at low energies and why PDOS and DOS results can differ. The discussion concluded with the following changes:

  • Decreasing the DeltaE value to 0.01 in the DOS protocol.
  • Changing the occupations setting from tetrahedra to tetrahedra_opt.

Following that I did some tests, where here we can see that the low peak now is tracked.
image

Additionally, the DOS calculated with dos.x, projwfc.x, and the sum of the projections from pDOS are now consistent.
image

Furthermore, I updated the PdosWorkChain to check for the tetrahedra parameters.

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