vasp-dft-calculator

VASP DFT calculation skill for electronic structure, band structures, and materials property predictions

509 stars

Best use case

vasp-dft-calculator is best used when you need a repeatable AI agent workflow instead of a one-off prompt.

VASP DFT calculation skill for electronic structure, band structures, and materials property predictions

Teams using vasp-dft-calculator should expect a more consistent output, faster repeated execution, less prompt rewriting.

When to use this skill

You want a reusable workflow that can be run more than once with consistent structure.

When not to use this skill

You only need a quick one-off answer and do not need a reusable workflow.
You cannot install or maintain the underlying files, dependencies, or repository context.

Installation

Claude Code / Cursor / Codex

$curl -o ~/.claude/skills/vasp-dft-calculator/SKILL.md --create-dirs "https://raw.githubusercontent.com/a5c-ai/babysitter/main/library/specializations/domains/science/physics/skills/vasp-dft-calculator/SKILL.md"

Manual Installation

Download SKILL.md from GitHub
Place it in .claude/skills/vasp-dft-calculator/SKILL.md inside your project
Restart your AI agent — it will auto-discover the skill

How vasp-dft-calculator Compares

Feature / Agent	vasp-dft-calculator	Standard Approach
Platform Support	Not specified	Limited / Varies
Context Awareness	High	Baseline
Installation Complexity	Unknown	N/A

Frequently Asked Questions

What does this skill do?

VASP DFT calculation skill for electronic structure, band structures, and materials property predictions

Where can I find the source code?

You can find the source code on GitHub using the link provided at the top of the page.

SKILL.md Source

# VASP DFT Calculator Skill

## Purpose
Provide comprehensive integration with VASP for density functional theory calculations, electronic structure analysis, and materials property predictions.

## Capabilities
- INCAR/POSCAR/POTCAR generation
- k-point mesh optimization
- Self-consistent field convergence management
- Band structure and DOS calculation
- Geometry optimization workflows
- Phonon calculation setup (with Phonopy)

## Usage Guidelines
- Select appropriate exchange-correlation functionals
- Converge k-point mesh and energy cutoff systematically
- Use appropriate smearing methods for metals vs insulators
- Document pseudopotential versions for reproducibility

## Dependencies
- VASP
- VASPKIT
- Phonopy
- pymatgen

## Process Integration
- Density Functional Theory Calculations
- Material Synthesis and Characterization
- Phase Transition Investigation

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