a5c-ai/vasp-dft-executor
library/specializations/domains/science/nanotechnology/skills/vasp-dft-executor/SKILL.md
VASP DFT calculation skill for electronic structure, geometry optimization, and property prediction of nanomaterials
$ install --global
skillsauthnpx skillsauth add a5c-ai/babysitter vasp-dft-executorInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- vasp-dft-executor
- description:
- VASP DFT calculation skill for electronic structure, geometry optimization, and property prediction of nanomaterials
- specialization:
- nanotechnology
- domain:
- science
- category:
- computational
- priority:
- high
- phase:
- 6
VASP DFT Executor
Purpose
The VASP DFT Executor skill provides density functional theory calculation capabilities using VASP for nanomaterial property prediction, enabling electronic structure analysis, geometry optimization, and materials property computation.
Capabilities
- Input file generation (INCAR, POSCAR, KPOINTS, POTCAR)
- Geometry optimization
- Electronic band structure calculation
- Density of states analysis
- Formation energy calculation
- Optical property prediction
Usage Guidelines
DFT Calculation Workflow
-
Input Preparation
- Generate structure files
- Select appropriate pseudopotentials
- Set convergence parameters
-
Calculation Execution
- Monitor convergence
- Check for errors
- Manage computational resources
-
Result Analysis
- Extract electronic properties
- Analyze band structure
- Calculate derived properties
Process Integration
- DFT Calculation Pipeline for Nanomaterials
- Multiscale Modeling Integration
- Machine Learning Materials Discovery Pipeline
Input Schema
{
"structure_file": "string (POSCAR/CIF)",
"calculation_type": "relax|static|band|dos|optical",
"functional": "PBE|HSE06|SCAN",
"kpoint_density": "number",
"encut": "number (eV)"
}
Output Schema
{
"total_energy": "number (eV)",
"bandgap": "number (eV)",
"formation_energy": "number (eV/atom)",
"optimized_structure": "string (CONTCAR)",
"electronic_properties": {
"dos_file": "string",
"band_file": "string"
},
"convergence": {
"energy_converged": "boolean",
"force_converged": "boolean"
}
}
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