vasp-dft-calculator

name	vasp-dft-calculator
description	VASP DFT calculation skill for electronic structure, band structures, and materials property predictions
allowed-tools	["Read","Write","Glob","Grep","Edit","WebFetch","WebSearch","Bash"]
metadata	{"version":"1.0","category":"physics","tags":["dft","electronic-structure","materials-science","band-structure"]}
graph	{"domains":["domain:physics"],"skillAreas":["skill-area:physics-simulation","skill-area:mathematical-reasoning","skill-area:statistical-analysis"],"workflows":["workflow:experiment-design","workflow:peer-review-cycle"],"roles":["role:computational-scientist","role:research-engineer"]}

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