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 ## Dependencies - VASP - VASPKIT - Phonopy - pymatgen ## Process Integration - Density Functional Theory Calculations - Material Synthesis and Characterization - Phase Transition Investigation