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 ```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": []}] } ```