quantum-espresso-executor

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

1. Calculation Types

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

1. 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": []}]
}