abacus-librpa-debug

name	abacus-librpa-debug
description	Diagnose ABACUS + LibRPA RPA/GW failures from logs and inputs. Use when runs fail, outputs are inconsistent, or there are parser/read errors such as stod issues.

ABACUS + LibRPA Debug

Locate the failing stage first, then provide targeted fixes. Avoid broad blind modifications.

Diagnosis Order

1. Identify failure stage: SCF / DF / NSCF / LibRPA.
2. Check whether inputs are mixed from different workflow chains.
3. Check stale-output contamination from previous runs.
4. Check missing or conflicting threshold parameters.

Common Issues

• stod parse/read failure: check input formatting and stale files first.
• abnormal result jumps: check nbands against basis-size conventions.

Output Format

• symptom
• most_likely_root_cause
• minimal_fix_action
• validation_action
• call the installed report_stage.sh helper to update both task Markdown logs and send the user a short stage summary