Choose methods, engines, pseudopotentials, and basis sets
VASP
Also known as Vienna Ab initio Simulation Package.
A licensed electronic-structure package documented for periodic ground-state, response, dynamics, and post-processing calculations.
- Access
- Restricted licence
- Interfaces
- CLI
- Tags
- engine
- Entry points reviewed
Official entry points
- VASPdocs
- Homepagehomepage
- VASP PAW dataset guidancedata
- VASP tutorialstutorial
- VASP workshop materialtutorial
Where in the research workflow
- Choose the DFT Method and Computational Setup
- Test Numerical Convergence
- Optimize the Structure
- Calculate the Reference Ground State
- Relative Energies and Formation Energies
- Equation of State and Structural Phase Stability
- Defect Formation Energies and Charge States
- Surface Energy and Work Function
- Adsorption Energies
- Interface and Heterostructure Energetics
- Band Structure
- Density of States and Projected Density of States
- Charge Density and Charge Redistribution
- Electrostatic Potential and Band Alignment
- Magnetic Configuration and Ground-State Comparison
- Magnetic Anisotropy and Exchange Interactions
- Elastic Constants and Mechanical Properties
- Dielectric Response and Born Effective Charges
- Polarization and Ferroelectricity
- Piezoelectric Response
- Harmonic Phonons
- Reaction Paths and Transition States
- Diffusion Barriers
- Ab Initio Molecular Dynamics
- Independent-Particle Optical Properties
Reviewed practical pages
No reviewed hands-on page currently demonstrates this resource. Start from the connected research task and the official entry point.
What to verify
Check current official documentation, access terms, release compatibility, input semantics, and the evidence needed for the specific research claim.
A resource identity, reachable link, successful program run, or plausible figure does not by itself establish numerical convergence, scientific validity, or suitability for a material.