vasp

Generate VASP input files and parameter settings for DFT workflows.

34|7|Updated Nov 29, 2025

Search Tags:#kpoints #incar #poscar #vasp #dft

Ready to run

npx skills add https://github.com/jkitchin/skillz --skill vasp

💬 Prompt for ChatGPT / Claude Chat▼

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

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes assets (resource) and references (resource) components.

What problem does it solve?

This Skill provides expert guidance for generating VASP input files and choosing parameters to produce reliable, reproducible DFT results with best-practice workflows.

Core Features & Use Cases

INCAR/POSCAR/KPOINTS/POTCAR templates tailored for relaxation, static, bands, DOS, and MD
Convergence testing strategies for ENCUT, k-points, EDIFF, and EDIFFG
Workflow patterns: full relaxation to band structure and DOS, including phonons and elastic properties
Troubleshooting guides for common convergence and stability issues

Quick Start

Use the VASP quick reference to set up a metal relaxation: ENCUT 520, ISMEAR 1, SIGMA 0.2, ISIF 3, NSW 100.

Frequently Asked Questions about vasp

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I generate VASP input files for DFT calculations?▼

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.

What INCAR parameters should I use for a structure relaxation?▼

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.

How do I set up k-point grids and plane-wave cutoff convergence?▼

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.

Can I use VASP for band structure, phonons, and elastic properties in one workflow?▼

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.

What should I do if my VASP calculation isn't converging?▼

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.

Why do INCAR settings differ for metals versus semiconductors?▼

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.