Generate VASP input files and parameter settings for DFT workflows.
npx skills add https://github.com/jkitchin/skillz --skill vasp
Please help me install this Agent Skill. Skill: vasp Source: https://github.com/jkitchin/skillz/tree/main/skills/programming/vasp Command: npx skills add https://github.com/jkitchin/skillz --skill vasp
This Skill provides expert guidance for generating VASP input files and choosing parameters to produce reliable, reproducible DFT results with best-practice workflows.
Use the VASP quick reference to set up a metal relaxation: ENCUT 520, ISMEAR 1, SIGMA 0.2, ISIF 3, NSW 100.
High-intent search queries and answers about installing and using this skill.
VASP input files—INCAR, POSCAR, KPOINTS, and POTCAR—define calculation parameters and atomic structure. This Skill generates accurate templates tailored to your workflow (relaxation, static energy, band structure, DOS, or molecular dynamics) with best-practice parameter settings for metals, semiconductors, and insulators.
For structure relaxations, set ENCUT to 520 eV, ISMEAR to 1, SIGMA to 0.2, ISIF to 3 (relax ions and cell), and NSW to 100 maximum ionic steps. This Skill provides full parameter templates with convergence criteria (EDIFF, EDIFFG) tuned for reliable relaxation across material systems.
K-point density and ENCUT convergence directly affect calculation accuracy and cost. This Skill provides systematic convergence testing strategies for both parameters, including density guidelines, sampling recommendations, and validation workflows to ensure reproducible results.
Yes. This Skill provides complete workflow patterns from initial relaxation through band structure, density of states, phonon calculations, and elastic property workflows, with parameter settings and sequencing for each stage in metals, semiconductors, and insulators.
Convergence failures stem from inadequate k-points, plane-wave cutoff, or ionic step limits. This Skill includes troubleshooting guides for common stability and convergence issues, with diagnostic steps and parameter adjustments to resolve stalled or diverging calculations.
Metals require higher k-point density and different smearing (ISMEAR 1) than insulators (ISMEAR 0), affecting electronic structure accuracy. This Skill provides material-specific parameter templates and explanations for why settings vary across metals, semiconductors, and insulators.
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