vasp
CommunityVASP input guidance for robust DFT workflows
Authorjkitchin
Version1.0.0
Installs0
System Documentation
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.
Dependency Matrix
Required Modules
None requiredComponents
assetsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: vasp Download link: https://github.com/jkitchin/skillz/archive/main.zip#vasp Please download this .zip file, extract it, and install it in the .claude/skills/ directory.