MedeA® ® VASP 4.6

The Vienna Ab initio Simulation Package (VASP) is a leading electronic structure program for solids, surfaces, and interfaces.

Version 4.6 has become an extremely well tested, robust, and proven program for the calculation based on local and semi-local density functional theory. The program is fully integrated in the MedeA®platform with a graphical user interface and tested default values.

Properties from VASP 4.6

  • Total electronic energy of any 3D periodic arrangement of atoms
  • Forces on atoms
  • Pressure and stress tensors
  • Total magnetic moment
  • Equilibrium lattice parameters and atomic positions as obtained from energy minimization
  • Energy band structure
  • Total and partial (atom and orbital momentum projected) electronic density of states
  • Electronic charge density and corresponding electrostatic potentials
    • Work functions
    • Spin densities
    • Magnetic moments

Computational characteristics

  • Plane-wave based electronic structure method for periodic structures
  • All-electron frozen-core method with projector augmented wave (PAW) potentials
  • Density functional theory (DFT) with local (LDA) and gradient-corrected (GGA) semi-local functionals
  • Structure optimization by energy minimization using analytic first derivatives (forces) and stress tensors
  • Ab initio molecular dynamics

Other required MedeA®modules

  • VASP graphical user interface
  • JobServer and TaskServers