Qe Analysis

Use this skill for post-run Quantum ESPRESSO result analysis rather than workflow setup.

When to use

• analyze a completed or incomplete QE run
• compare energies across multiple QE directories
• summarize SCF or ionic convergence from pw.x output
• write a compact report from existing QE results

Use the bundled helpers

• scripts/analyze_qe_result.py Summarize a single QE result directory.
• scripts/compare_qe_results.py Compare multiple QE result directories by energy and status.
• scripts/structure_change_qe.py Compare two QE structures and summarize lattice or coordinate changes.
• scripts/analyze_qe_dos.py Extract DOS-oriented summary data from QE DOS output.
• scripts/analyze_qe_band.py Extract band-gap-oriented summary data from QE band output.
• scripts/analyze_qe_projwfc.py Extract projected-orbital summary data from QE projwfc-like output.
• Export a markdown analysis report from a QE result directory.