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

Description

The Vienna Ab initio Simulation Package, or VASP, is a package for performing quantum mechanical (MD) molecular dynamics using pseudo-potentials and a smooth wave section. The approach implemented in VASP is based on a local temperature density approximation with limited temperature (with free energy as variable value) and an accurate assessment of the instantaneous electronic ground state at each MD stage using effective matrix schemes and Pulay mixing scheme. . These techniques avoid all the problems in the original Car-Parrinello method, which is based on the simultaneous integration of electrons and ionic equations of motion. The interaction between ions and electrons is described using Vanderbilt ultrasoft quasi-potentials (US-PP) or the Advanced Projector Wave Method (PAW). Both techniques allow a significant reduction in the number of waves per atom for transition metals and first-order elements. Forces and stress can be easily calculated with VASP and used to rest atoms in their momentary terrain.

Features and facilities of Vienna Ab initio Simulation Package

Dynamics and rest: Oppenheimer molecular dynamics, conjugate gradient relaxation, Covered molecular dynamics, Dimer ascent (transition mode search)

Linear response to electric fields: Static dielectric properties, piezoelectric tensors (including unique)

Optical properties: Frequency-dependent dielectric degradation in independent particle approximation, Frequency-dependent tensor in RPA and TD-DFT, Cassida equation for TD-DFT and TD-Hartree-Fock

Magnetism: The approach of finite magnetic moments

Linear response to ion displacement: elastic constants (including ionics), internal stress tensors

Cutting steps: Macroscopic polarization and limited electric fields

This Vienna Ab initio Simulation Package includes:

PAW_LDA: 04Sep2015 PAW_PBE: 04Sep2015 PAW_PW91: 06Feb2003 USPP_LDA: 01Apr2000 USPP_PW91: 01Jul1997

System required Vienna Ab initio Simulation Package

System requirements : GNU / Linux x86_64

Installation

This software does not need to be cracked.