ReddRadar
Agent skill
quantum-espresso-executor
Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management
Install this agent skill to your Project
npx add-skill https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/nanotechnology/skills/quantum-espresso-executor
Metadata
Additional technical details for this skill
- phase
- 6
- domain
- science
- category
- computational
- priority
- high
- specialization
- nanotechnology
- tools libraries
-
[ "Quantum ESPRESSO", "QE-tools", "Wannier90" ]
SKILL.md
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": []}]
}
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