a5c-ai/vasp-dft-calculator
library/specializations/domains/science/physics/skills/vasp-dft-calculator/SKILL.md
VASP DFT calculation skill for electronic structure, band structures, and materials property predictions
$ install --global
skillsauthnpx skillsauth add a5c-ai/babysitter vasp-dft-calculatorInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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Last scanned: Apr 2, 2026, 8:24 AM58.3s1 file scanned
SKILL.md
- name:
- vasp-dft-calculator
- description:
- VASP DFT calculation skill for electronic structure, band structures, and materials property predictions
- version:
- 1.0
- category:
- physics
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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