VASP DFT Calculator Skill

SkillDev tools

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

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 VASP DFT Calculator Skill skill

What this skill tells your AI

The instructions your AI receives, as published by a5c-ai/babysitter in library/specializations/domains/science/physics/skills/vasp-dft-calculator/SKILL.md and read by ahel’s review.

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

Signals

GitHub stars: 2k
Forks: 112
Last commit: Sep 2026

Advanced

Item type: skill
Key: vasp-dft-calculator
Source: github.com/a5c-ai/babysitter

github.com/a5c-ai/babysitter