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quantum-espresso-runner

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

library/specializations/domains/science/physics/skills/quantum-espresso-runner/SKILL.md

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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
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