Quantum ESPRESSO Executor Skill

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

Input Preparation
- Generate input files
- Select pseudopotentials
- Set k-point grids
Calculation Types
- SCF for ground state
- Phonon for vibrational
- NEB for barriers
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": []}]
}

Agent Skills: Quantum ESPRESSO Executor

Install this agent skill to your local

Skill Files