ReddRadar
Agent skill
vasp-dft-calculator
VASP DFT calculation skill for electronic structure, band structures, and materials property predictions
Install this agent skill to your Project
npx add-skill https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/physics/skills/vasp-dft-calculator
Metadata
Additional technical details for this skill
- tags
-
dft electronic-structure materials-science band-structure
- version
- 1.0
- category
- physics
SKILL.md
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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