quantum-espresso-runner
Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation
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它会碰到什么不碰外部（只输出文字）
命中总数0 处
命中统计严重 0 · 高 0 · 中 0 · 低 0
这一栏是扫描器报的事实，不是结论。命中多不等于有毒（安全工具、规则库、示例脚本本来就会包含危险写法），命中少也不等于干净。它和你手上的凭据、文件、网络有什么关系，需要你自己看。
技能内容
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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原文件路径
library/specializations/domains/science/physics/skills/quantum-espresso-runner/SKILL.md