abacus-librpa-debug

分类: 数据与AI | 上传者: AroundPeking | 下载: 0 | 版本: v1.0（最新）

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.

更新日志: Source: GitHub https://github.com/AroundPeking/oh-my-LibRPA

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SKILL.md

---
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`

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abacus-librpa-debug

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