VASP

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VASP = Vienna Ab-Initio Simulation Package

DESCRIPTION

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.

Latest versions of VASP enable beyond-DFT calculations like GW, RPA (Random-Phase Approximation), HF (Hartree-Fock) and hybrid functionals, DFPT (Linear Response), MP2 etc.

VERSIONS

Generally, 2 major versions of VASP are currently available: VASP 4.6 and a completely re-written and better equipped VASP 5.2.

Beware, for some INCAR-file tags, different default values may be used. Together with he fact, that Fourier-transform routines scale non-linearly with the number of nodes, etc. etc., it is very likely that the total energies of the same system calculated by different VASP versions are not equal.

LINKS

SCRIPTS MACHINE

TIPS

COMMON ERRORS

  when connect it doesn't work

VASP [1] [2]

link to the on-line manual: [[3]]

link to the notes: [[4]]

link to the VTST packages: [[5]]

link to the tools: [[6]]

link to tips on VASP: [[7]]

P4v: [[8]]

Current versions: Current versions

Useful scripts for VASP: Scripts for VASP

                                                          EXTRADOCUMENTATION

     -) How to perform a molecular dynamics:           ==> File:MD-HOWTO.pdf  <==