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QE SCF k-point convergence

This campaign determines the smallest gamma-inclusive k-point mesh at which the total energy is stable for each structure.

Campaign definition

Setting Value
Code Quantum ESPRESSO pw.x
Task No-spin SCF
Pseudopotentials PseudoDojo 0.4 PBEsol SR standard
Schedule Distinct gamma-inclusive meshes indexed by kindex
Extension Three new kindex points per structure
Capacity At most 50 active or newly submitted WorkChains
Check interval 15 minutes

The machine-readable settings live in campaign.yaml.

How one cycle works

  1. load the saved analysis snapshot;
  2. query AiiDA for active and already-existing WorkChains;
  3. select clean structures that reached well but not ultra;
  4. allocate complete groups of three new kindex points within the capacity;
  5. submit only when --execute is present;
  6. wait 15 minutes and query AiiDA again.

The snapshot selects the candidate cohort. Live AiiDA queries prevent duplicate submissions and enforce the active-workchain limit.

Preview one cycle

uv run --extra aiida --extra kmesh python \
  campaigns/qe/kpoints/scripts/monitor.py \
  --once \
  --cif-dir /path/to/CIF_files

Run the controller

uv run --extra aiida --extra kmesh python \
  campaigns/qe/kpoints/scripts/monitor.py \
  --execute \
  --cif-dir /path/to/CIF_files

Stop the loop with Ctrl-C. The controller finishes the current synchronous cycle before waiting for the next one.

Warning

Always run a one-cycle dry run after changing the profile, group, pseudo family, snapshot, or source structures.

Source files

Continue with Results.