scimate-ai/hpc-skills/hpc-quantum-espresso

HPC Quantum ESPRESSO

Treat Quantum ESPRESSO as a staged first-principles workflow centered on namelist-based input files.

Start

1. Read references/pwx-workflow.md before creating or editing a pw.x input.
2. Read references/input-and-parameter-matrix.md when mapping namelists, atomic species, pseudopotentials, and k-points.
3. Read references/scf-relax-bands-and-convergence.md when choosing workflow stage and convergence strategy.
4. Read references/cluster-execution-playbook.md when staging a Quantum ESPRESSO workflow for scheduler-backed cluster execution.
5. Read references/error-recovery.md when SCF, relaxation, or input parsing fails.

Additional References

Load these on demand:

• references/pseudopotential-kpoints-and-occupations.md for pseudo selection, k-point modes, and metallic versus insulating occupation logic
• references/restarts-and-postprocessing.md for clean restarts, prefix/outdir, NSCF, DOS, and bands handoff
• references/cutoff-and-mixing-matrix.md for ecutwfc, ecutrho, mixing, and SCF stabilization choices
• references/cluster-execution-playbook.md for stage handoff, prefix or outdir discipline, and cluster launch choices

Reusable Templates

Use assets/templates/ when a concrete starting input is needed, especially:

• scf_si.in
• relax_si.in
• bands_si.in
• qe-pwx-slurm.sh

Guardrails

• Do not mix pseudopotentials, cutoffs, and occupations without checking compatibility.
• Do not treat k-point density as an afterthought.
• Do not use a relaxation or bands workflow when the structure and SCF ground state are not ready.
• Do not guess namelist keys from other DFT codes.

Outputs

Summarize:

• workflow stage such as SCF, relax, or bands
• pseudopotential and species setup
• k-point strategy
• key convergence controls and expected outputs