VASP

VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/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 efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems 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 using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.

Official website : http://cms.mpi.univie.ac.at/vasp/

Test name Version Type Description
XRQTC.VASP_DFT
2010.4 DFT DFT+U geometry optimization of a CeO2111 surface with a sub-surface oxygen vacancy. Benchmark provided by Albert Bruix (IQTC-UB)
XRQTC.VASP_ceria-surface2010.9DFTThe functional used is the PW91 with the inclusion of the on-site  Coulomb interaction (PW91+U). Gamma-point calculation.DFT calculation of a CeO2(111) surface geometry optimization using a p(3x4) unit cell slab with 9 atomic layers. Benchmark provided by Albert Bruix (IQTC-UB)

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