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quantum-espresso-executor

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Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management

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How to use this skill

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Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/nanotechnology/skills/quantum-espresso-executor/SKILL.md

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Quantum ESPRESSO Executor

Purpose

The Quantum ESPRESSO Executor skill provides DFT calculation capabilities using Quantum ESPRESSO for nanomaterial simulations, with specialized support for phonon calculations, reaction pathways, and time-dependent phenomena.

Capabilities

  • PWscf calculations
  • Phonon calculations (DFPT)
  • NEB reaction pathway modeling
  • Time-dependent DFT
  • Pseudopotential library management
  • Wannier function analysis

Usage Guidelines

QE Calculation Workflow

  1. Input Preparation

    • Generate input files
    • Select pseudopotentials
    • Set k-point grids

  2. Calculation Types

    • SCF for ground state
    • Phonon for vibrational
    • NEB for barriers

  3. Post-Processing

    • Extract band structure
    • Calculate Wannier functions
    • Analyze phonon dispersions

Process Integration

  • DFT Calculation Pipeline for Nanomaterials
  • Multiscale Modeling Integration

Input Schema

{
  "structure_file": "string",
  "calculation": "scf|relax|nscf|bands|phonon|neb",
  "ecutwfc": "number (Ry)",
  "ecutrho": "number (Ry)",
  "kpoints": {"grid": [3, 3, 3], "shift": [0, 0, 0]}
}

Output Schema

{
  "total_energy": "number (Ry)",
  "fermi_energy": "number (eV)",
  "forces": [{"atom": "number", "force": []}],
  "phonon_frequencies": ["number (cm-1)"],
  "neb_barrier": "number (eV)",
  "wannier_centers": [{"orbital": "string", "center": []}]
}