---
name: vasp-dft-calculator-269cdab2baaa
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
graph:
  domains: [domain:physics]
  skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis]
  workflows: [workflow:experiment-design, workflow:peer-review-cycle]
  roles: [role:computational-scientist, role:research-engineer]
---

# 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


---
Source attribution: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/physics/skills/vasp-dft-calculator/SKILL.md
License: MIT
License information: https://opensource.org/license/mit
Original upstream instructions; downloaded from Mega AI Hub.

## Upstream license notice

# MIT License

Copyright (c) 2025 A5C AI

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.



# Mega AI Hub resource metadata

Creator / publisher: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/physics/skills/vasp-dft-calculator/SKILL.md
Attribution basis: Source repository record

Fields of work: Data & Analytics, Education & Research, Product Management
Roles: Data Scientist, Product Manager, Researcher
Specialties: Specialty not specified
Tools: Phonopy, Pymatgen, Vasp
Country applicability: Country not specified
Classification basis: Source catalog labels
Instruction SHA-256: 2922a14db048aa92b751925f4177a99b4f3b607e93a58810aaf8f08c0a7b09f3