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

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": []}]
}