Updated the protocols to accomodate the suggestions proposed on issue #959 in aiidalab_qe. #1052
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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:
DeltaE
value to 0.01 in the DOS protocol.tetrahedra
totetrahedra_opt
.Following that I did some tests, where here we can see that the low peak now is tracked.
Additionally, the DOS calculated with dos.x, projwfc.x, and the sum of the projections from pDOS are now consistent.
Furthermore, I updated the
PdosWorkChain
to check for thetetrahedra
parameters.