Quantum ESPRESSO Executor
SkillDev toolsQuantum ESPRESSO calculation skill for DFT simulations with pseudopotential management
Instructions available. Your AI can read the instructions. Execution depends on the setup they require.
Account requirements not reviewed. Check the skill instructions before use; ahel provides instructions and does not run this skill.
Add ahel to your AI once: Claude, ChatGPT, Cursor, Claude Code or Codex. Then ask it to use this.
Then ask your AI: use the Quantum ESPRESSO Executor skill
What this skill tells your AI
The instructions your AI receives, as published by a5c-ai/babysitter in library/specializations/domains/science/nanotechnology/skills/quantum-espresso-executor/SKILL.md and read by ahel’s review.
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": []}]
}
Signals
- GitHub stars
- 2k
- Forks
- 112
- Last commit
- Sep 2026
Advanced
- Item type
- skill
- Key
quantum-espresso-executor- Source
- github.com/a5c-ai/babysitter