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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
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