VASP
About VASP
VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and a plane wave basis set. The approach implemented in VASP is based on the (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 time step. VASP uses efficient matrix diagonalisation schemes and an efficient Pulay/Broyden charge density mixing. These techniques avoid all problems possibly occurring in the original Car-Parrinello method, which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described by ultra-soft Vanderbilt pseudopotentials (US-PP) or by the projector-augmented wave (PAW) method. US-PP (and the PAW method) allow for a considerable reduction of the number of plane-waves per atom for transition metals and first row elements. Forces and the full stress tensor can be calculated with VASP and used to relax atoms into their instantaneous ground-state.
Website: http://www.vasp.at
CSC Page: http://www.csc.fi/english/research/software/vasp
Latest version: v5.3.5
Documentation
All documentation can be found in the Documentation section of the VASP website. Help files, installation notes, user guides, and additional information is available there. Additional notes will be found here.
Compiling and Installing VASP
Platforms
- VASP 5.3.2. installed in Louhi (Cray XT4/XT5) and Vuori (HP CP4000 BL Proliant supercluster)
- VASP 5.3.3. can be run in Sisu
- Korundi: ?
- Alcyone: ?
- Local workstations: OK
Source Code Access
Full source code is available on the VASP website with a signed license agreement only. Contact the developers directly for more information.