VASP - Vienna Ab-initio Simulation Package 4.6*

The Vienna Ab-initio Simulation Package (VASP) performs ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. VASP is based on a finite-temperature, local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using matrix diagonalization schemes and Pulay mixing. Users of VASP on MPP2 must have purchased their own license from VASP Material Physik. Similar functionality for many calculations can be found in newer versions of NWChem, which is optimized for MPP2, so VASP users are encouraged to try NWChem.

*Users need to have their own VASP license from VASP Developers.