Vienna Ab initio Simulation Package (VASP) 5.4.4 Source Code 2018-03

Description

The Vienna Ab initio Simulation Package or VASP is a package for performing quantum mechanical molecular dynamics (MD) using pseudopotentials and a smooth wave cutoff. The approach implemented in VASP is based on a temperature-limited local density approximation (with free energy as a variable) and an accurate evaluation of the instantaneous electronic ground state at each MD step using effective matrix schemes and Pulay mixing schemes. . These techniques avoid all the problems in the original Car-Parrinello method, which is based on simultaneous integration of the electron and ion equations of motion. The interaction between ions and electrons is described using Vanderbilt ultrasoft pseudopotentials (US-PP) or the advanced projector wave (PAW) method. Both techniques allow a significant reduction of the number of waves per atom for transition metals and first-row elements. Forces and stress can be easily calculated with VASP and used to relax the atoms in their moment fields.

Features and features of Vienna Ab initio Simulation Package:

• Dynamics and relaxation: Oppenheimer molecular dynamics, relaxation using conjugate gradient, closed molecular dynamics, climbing dimer method (transition state search)
• Linear response to electric fields: static dielectric properties, piezoelectric tensors (including ionic)
• 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: approach of finite magnetic moments
• Linear response to ionic displacement: elastic constants (including ionic), internal stress tensors
• Berry steps: macroscopic polarization and limited electric fields

This Vienna Ab initio Simulation Package includes:

PAW_LDA: 04 Sep 2015
PAW_PBE: 04Sep2015
PAW_PW91: 06Feb2003
USPP_LDA: 01Apr2000
USPP_PW91: 01Jul1997

required system Vienna Ab initio Simulation Package

System requirements : GNU / Linux x86_64

Pictures

Installation guide

This software does not need a crack.

download link

Download VASP 6.1.0 Source Code

Download Vienna_Ab_initio_Simulation_Package_VASP_5.4.4_Source_Code_2018-03-06

Password file(s): www.downloadly.ir

Size

50 MB