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Published 20 hours ago • verified publisher icon aiidateam

`PwBandsWorkChain`: default `diagonalization` set to `'cg'`?

Open mbercx opened this issue 2 years ago • 1 comments

The PwBandsWorkChain automatically sets the diagonalization setting to 'cg' inside the run_bands step of the outline:

https://github.com/aiidateam/aiida-quantumespresso/blob/35d934edad8b0c547b01bceac2e1c9b6d3163032/src/aiida_quantumespresso/workflows/pw/bands.py#L265-L267

  1. I think it would be better if this default is moved to the protocol.
  2. We should consider changing this default. It's true that 'cg' is more robust, but also more expensive. There are also newer diagonalization options to consider, see the pw.x documentation.

We'll have to check which diagonalization algorithms have been added since v6.5 (the oldest version we'll support for v4.X of the plugin), and do a bit of testing to see what default would be the most sensible.

mbercx avatar Jul 27 '22 12:07 mbercx

Unfortunately 'paro' has only been implemented since v6.6:

https://gitlab.com/QEF/q-e/-/releases#new-in-v-66

mbercx avatar Jul 27 '22 12:07 mbercx