VASP
A licensed plane-wave electronic-structure package for materials, supporting DFT, structural relaxation, molecular dynamics and selected beyond-DFT methods.
Where it fits
Periodic solids, surfaces and materials-property calculations on research computing systems.
Limits and practical considerations
Convergence and functional choices remain system-dependent; access to documentation does not confer software access.
Licensing and access
A VASP licence is required; obtain code and datasets only through authorized access under its terms.