VASP软件包的总体资料

MEDEA-VASP 5.2 DATA SHEET

MedeA version 2.5 Copyright © Materials Design 2009 rev2.5.1 / 2009-11-04

MedeA-VASP 5.2

VASP 5.2, which was released in mid 2009,

interface enabling the computation of the

following properties:

Properties from VASP 5.2

 Total electronic energy of any 3D periodic

arrangement of atoms

 Forces on atoms

 Pressure and stress tensors

 Total magnetic moment

 Equilibrium lattice parameters and atomic positions

as obtained from energy minimization

electrostatic potentials

 Work functions

 Spin densities

 Magnetic moments

 Response functions including piezoelectric tensors

 Born effective charges

 Optical spectra, i.e. dielectric functions, refractive

frequency

Computational characteristics

functionals

 Hybrid functionals; screened exchange, Hartree-

 GW

 Linear response

Other required MedeA modules

 Core MedeA environment

 VASP graphical user interface

 Job Server and Task Servers

 Ferroelectric Properties of BaTiO₃

Relevant Publications

 J Hafner,

vol. 29, no. 13, p. 2044-2078, 2008.

 M Marsman, J Paier, A Stroppa, and G Kresse,

p. 064201, 2008

 J Paier, M Marsman, and G Kresse,