quantum-espresso-runner

name	quantum-espresso-runner
description	Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation
allowed-tools	["Bash","Read","Write","Edit","Glob","Grep"]
metadata	{"specialization":"physics","domain":"science","category":"numerical-simulation","phase":6}
graph	{"domains":["domain:physics"],"skillAreas":["skill-area:physics-simulation","skill-area:mathematical-reasoning","skill-area:statistical-analysis"],"workflows":["workflow:experiment-design","workflow:peer-review-cycle"],"roles":["role:computational-scientist","role:research-engineer"]}

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