VASP DFT calculation skill for electronic structure, band structures, and materials property predictions
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"]} 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