Agent-Skills.md

Agent Skills: Quantum ESPRESSO Runner

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

numerical-simulationID: a5c-ai/babysitter/quantum-espresso-runner

Repository

a5c-ai/babysitter
a5c-aiLicense: MIT
244

Install this agent skill to your local

pnpm dlx add-skill https://github.com/a5c-ai/babysitter/tree/HEAD/library/specializations/domains/science/physics/skills/quantum-espresso-runner

Skill Files

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

Skill Metadata

Name
quantum-espresso-runner
Description
Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation

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