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PwRelaxWorkChain: Revisit work chain logic #952

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PwRelaxWorkChain: Revisit work chain logic #952

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6 changes: 6 additions & 0 deletions docs/source/topics/workflows/pw/relax.md
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Original file line number Diff line number Diff line change
Expand Up @@ -6,3 +6,9 @@
.. aiida-workchain:: PwRelaxWorkChain
:module: aiida_quantumespresso.workflows.pw.relax
```

## Logic

Initial relaxation: for structures that are far removed from the geometric ground state, it can be more efficient to first run an initial relaxation with looser precision settings.

Pulay stresses: TO COMPLETE
15 changes: 9 additions & 6 deletions src/aiida_quantumespresso/workflows/protocols/pw/relax.yaml
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Expand Up @@ -2,24 +2,27 @@ default_inputs:
clean_workdir: False
max_meta_convergence_iterations: 5
meta_convergence: True
volume_convergence: 0.02
base:
base_relax:
pw:
parameters:
CELL:
press_conv_thr: 0.5
base_final_scf:
base_init_relax:
kpoints_distance: 0.3
meta_parameters:
conv_thr_per_atom: 1.e-6
etot_conv_thr_per_atom: 1.e-3
pw:
parameters:
CONTROL:
calculation: scf
forc_conv_thr: 0.5e-2
CELL:
press_conv_thr: 2
Comment on lines +10 to +20
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Is there an origin for these numbers other than your thumb? :D Not that I have any better ones per se, but just curious if these are already tested in someway

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side-eye-monkey

default_protocol: moderate
protocols:
moderate:
description: 'Protocol to perform a relaxation at normal precision at moderate computational cost.'
precise:
description: 'Protocol to perform a relaxation at high precision at higher computational cost.'
volume_convergence: 0.01
fast:
description: 'Protocol to perform a relaxation at low precision at minimal computational cost for testing purposes.'
volume_convergence: 0.05
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