ReddRadar
Agent skill
quantum-espresso-runner
Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation
Install this agent skill to your Project
npx add-skill https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/physics/skills/quantum-espresso-runner
Metadata
Additional technical details for this skill
- phase
- 6
- domain
- science
- category
- numerical-simulation
- specialization
- physics
SKILL.md
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
- Input Generation: Create proper QE input files for pw.x, ph.x, pp.x
- Pseudopotentials: Select appropriate pseudopotentials from libraries
- Convergence: Test cutoff and k-point convergence systematically
- Wannier Functions: Interface with Wannier90 for tight-binding models
- Transport: Calculate transport properties with BoltzTraP or EPW
Tools/Libraries
- Quantum ESPRESSO
- Wannier90
- EPW
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