vasp-dft-executor

// VASP DFT calculation skill for electronic structure, geometry optimization, and property prediction of nanomaterials

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updated:March 4, 2026

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SKILL.md Frontmatter

namevasp-dft-executor

descriptionVASP DFT calculation skill for electronic structure, geometry optimization, and property prediction of nanomaterials

allowed-toolsRead,Write,Glob,Grep,Bash

metadata[object Object]

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"
  }
}