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Vasp dft calculator

Skill a5c-ai/babysitter/library/specializations/domains/science/physics/skills/vasp-dft-calculator

VASP DFT calculation skill for electronic structure, band structures, and materials property predictionsFrom its SKILL.md

Install
npx -y skills add a5c-ai/babysitter --skill vasp-dft-calculator

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

1.5 KB, 179 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

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