vasp-dft-calculator
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
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