QE Workflows

This skill handles practical Quantum ESPRESSO setup, review, and recovery. Use it when the request is clearly about pw.x, dos.x, bands.x, .UPF management, or QE stage orchestration.

When to use

Use this skill when the user mentions or implies:

• Quantum ESPRESSO, QE, pw.x, dos.x, bands.x, projwfc.x, .UPF
• scf, relax, vc-relax, nscf, DOS, band structure, restart, or scheduler scripts in QE
• ecutwfc, ecutrho, occupations, degauss, prefix, pseudo_dir, outdir, or scratch-tree issues

Operating stance

Prioritize missing information in this order: