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Protocols: Update k-point sampling protocols
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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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mbercx committed Dec 15, 2023
1 parent e9ce7a0 commit 07c8d92
Showing 1 changed file with 6 additions and 2 deletions.
8 changes: 6 additions & 2 deletions src/aiida_quantumespresso/workflows/protocols/pw/base.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -24,7 +24,7 @@ default_inputs:
nosym: False
occupations: smearing
smearing: cold
degauss: 0.01
degauss: 0.02
ELECTRONS:
electron_maxstep: 80
mixing_beta: 0.4
Expand All @@ -43,13 +43,17 @@ protocols:
parameters:
CONTROL:
forc_conv_thr: 0.5e-4
SYSTEM:
degauss: 0.0125
fast:
description: 'Protocol to perform the computation at low precision at minimal computational cost for testing purposes.'
kpoints_distance: 0.50
kpoints_distance: 0.30
meta_parameters:
conv_thr_per_atom: 0.4e-9
etot_conv_thr_per_atom: 1.e-4
pw:
parameters:
CONTROL:
forc_conv_thr: 1.e-3
SYSTEM:
degauss: 0.0275

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