VASP DFT Calculator Skill
SkillDev toolsVASP DFT calculation skill for electronic structure, band structures, and materials property predictions
Use VASP DFT Calculator Skill in Claude, ChatGPT or Ahel Desktop
Free. Sign in, add VASP DFT Calculator Skill and connect your AI. About a minute.
Also: Claude Code · Cursor · Codex
Then ask your AI: use the VASP DFT Calculator Skill
Details
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.
No other account needed.
Add Ahel to your AI once: Claude, ChatGPT, Cursor, Claude Code or Codex. Then ask it to use this.
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
- 113
- Last commit
- Sep 2026
Advanced
- Item type
- skill
- Key
vasp-dft-calculator- Source
- github.com/a5c-ai/babysitter