AgentSkillsCN

quantum-espresso-executor

精通 Quantum ESPRESSO 计算技术，可开展赝势管理下的 DFT 模拟

SKILL.md
--- frontmatter
name: quantum-espresso-executor
description: Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management
allowed-tools:
  - Read
  - Write
  - Glob
  - Grep
  - Bash
metadata:
  specialization: nanotechnology
  domain: science
  category: computational
  priority: high
  phase: 6
  tools-libraries:
    - Quantum ESPRESSO
    - QE-tools
    - Wannier90

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

json
{
  "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

json
{
  "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": []}]
}