Protocols: Update k-point sampling protocols #997
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Based on more extensive tests that also involved a broad range of smearings, a new set of protocols were devised: | Name | Smearing (Ry) | k-points distance (1/A) | |------------|---------------|-------------------------| | Precision | 0.0125 | 0.10 | | Efficiency | 0.0200 | 0.15 | | Fast | 0.0275 | 0.30 | Here we already update the values in the `PwBaseWorkChain` protocol file. In a future PR it would be nice to set up a system for protocol aliasing, so we can also change the names without breaking protocol methods downstream.
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demiranda-gabriel
approved these changes
Mar 27, 2024
demiranda-gabriel
approved these changes
Mar 27, 2024
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Based on more extensive tests that also involved a broad range of smearings, a new set of protocols were devised:
Here we already update the values in the
PwBaseWorkChainprotocol file. In a future PR it would be nice to set up a system for protocol aliasing, so we can also change the names without breaking protocol methods downstream.