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Quantum espresso runner

Skill a5c-ai/babysitter/library/specializations/domains/science/physics/skills/quantum-espresso-runner

Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulationFrom its SKILL.md

Install
npx -y skills add a5c-ai/babysitter --skill quantum-espresso-runner

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

1.4 KB, 204 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

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