Vienna Ab initio Simulation Package (VASP) 6.1.0 Source Code 2020-5 - Download

Description

The Vienna Ab initio Simulation Package (VASP) is a package for performing quantum mechanical molecular dynamics (MD) using quasi-potentials and smooth wave shear. The approach implemented in VASP is based on a finite-temperature local density approximation (as the magnitude of change with the free energy) and a detailed evaluation of the instantaneous electronic ground state at each MD step using efficient matrix designs and a Pulay mixing scheme. , These techniques avoid all the problems encountered in the original Car-Parrinello method, which is based on the simultaneous integration of the electron and ion equations of motion. Interactions between ions and electrons are described using Vanderbilt ultrasoft (US-PP) quasi-potentials or the advanced projector wave method (PAW). Both methods make it possible to significantly reduce the number of waves per atom of transition metals and first-order elements. The force and stress can be easily calculated with VASP and used to relax the atoms at their current height.

Vienna Ab initio simulation package features:

Dynamics and Relaxation: Oppenheimer Molecular Dynamics, Conjugate Gradient Relaxation, Covered Molecular Dynamics, Dimeric Climbing (Transition State Search)
Linear response to electric fields: static dielectric properties, piezoelectric tensors (including ionic ones)
Optical properties: frequency-dependent dielectric decay in independent particle approximation, frequency-dependent tensor in RPA and TD-DFT, Cassida equation for TD-DFT and TD-Hartree-Fock.
Magnetism: An Approach to Finite Magnetic Moments
Linear response to ionic displacement: elastic constants (including ionic), tensors of internal stresses
Steps: Macroscopic polarization and finite electric fields

This package includes:

PAW_LDA: 04 September 2015
PAW_PBE: 04 September 2015
PAW_PW91: 06 February 2003
USPP_LDA: 01 April 2000
USPP_PW91: 01 July 1997