name: quantum-espresso-simulation description: Quantum ESPRESSO experiment-spec and validation guidance for electronic-structure stages. Use when defining SCF inputs, checking QE workdir artifacts, reviewing convergence expectations, or mapping QE outputs into downstream Autolab stages.

Quantum ESPRESSO Simulation

• Create SCF-focused specs with explicit ecutwfc, conv_thr, lattice parameter, prefix, pseudo_dir, and outdir.
• Expect generated artifacts: qe.in, launch.sh, manifests, logs, and parsed summaries.
• Validate that the output contains a total-energy line and explicit convergence text when available.
• Treat missing total energy or failed execution as invalid.
• Use QE stages primarily for upstream property extraction and controlled stage-to-stage mappings.