# Quantum Espresso Runner

> Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation

- Skill: `a5c-ai/quantum-espresso-runner` (Agent Skill)
- Install (CLI): `npx skillmds@latest add a5c-ai/quantum-espresso-runner`
- Raw SKILL.md: https://api.skillmd.com/api/skills/a5c-ai/quantum-espresso-runner/raw
- Safety review: pending (external: skill-scanner PASS, skillspector PASS)
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Coding & Dev Tools
- Author: a5c-ai (https://skillmd.com/u/a5c-ai)
- Updated: 2026-09-09
- Page: https://skillmd.com/skills/a5c-ai/quantum-espresso-runner

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# Quantum ESPRESSO Runner

## Purpose

Provides expert guidance on Quantum ESPRESSO DFT calculations, including input file management, pseudopotential selection, and advanced property calculations.

## Capabilities

- Input file generation (pw.x, ph.x, pp.x)
- Pseudopotential library management
- Convergence testing automation
- Wannier90 interface for tight-binding
- Transport property calculations
- Spin-orbit coupling handling

## Usage Guidelines

1. **Input Generation**: Create proper QE input files for pw.x, ph.x, pp.x
2. **Pseudopotentials**: Select appropriate pseudopotentials from libraries
3. **Convergence**: Test cutoff and k-point convergence systematically
4. **Wannier Functions**: Interface with Wannier90 for tight-binding models
5. **Transport**: Calculate transport properties with BoltzTraP or EPW

## Tools/Libraries

- Quantum ESPRESSO
- Wannier90
- EPW