Plane wave basis set vasp software

Introduction to dft and the planewave pseudopotential method. Npw4ecut 8npwecut comparison to ao basis set plane waves. If both castep and vasp use plane wave basis sets and both have the same types. Download vasp data viewer view atoms with this software. Outline density functional theory translational invariance and periodic boundary conditions plane wave basis set.

The basic methodology is density functional theory dft, but the code also allows use of postdft corrections such as hybrid functionals mixing dft and. It is characterized by a minimal basis set atomiclike s, p, d basis functions high. Introduction vasp is a complex package for performing abinitio quantummechanical molecular dynamics md simulations using pseudopotentials or the projectoraugmented wave method and a plane wave basis set. There is a further truncation of plane wave expansion in planewave calculations. The approach implemented in vasp is based on the finitetemperature localdensity approximation with the free energy as variational. Simulations using pseudopotentials or the projectoraugmented wave method and a plane wave basis set, vasp computes an. Blochs theorem states that the electronic wavefunctions at each kpoint can be expanded in terms of a discrete planewave basis set. Translational invariance and periodic boundary conditions. Simulations using pseudopotentials or the projectoraugmented wave method and a plane wave basis set, vasp computes an approximate solution to the manybody schrodinger equation, either within the density functional theory dft to solve the kohnsham equation or the hartreefock hf approximation to solve the roothaan equation. The number of plane waves differs for each kpoint, leading to a superior beahviour for e. The vienna ab initio simulation package vasp is a computer program for atomic. Basics dft, pw, paw, university of vienna, faculty of physics and center for computational materials science, vienna, austria.

Five most popular ab initio molecular dynamics software. Bigdft is a dft massively parallel electronic structure code gpl license. The interactions between the electrons and ions are described using normconserving or ultrasoft pseudopotentials, or. Vasp is a complex package for performing abinitio quantummechanical molecular dynamics md. Five most popular ab initio molecular dynamics software nus. The bloch functions ur are easily representable on a computer program. If the volume is increased the total number of plane waves changes fairly smoothly. Namely, only the reciprocal lattice vectors whose kinetic energy lower than a predefined maximum cutoff energy, are kept in the expansion, while the rest of the coefficients are set to zero.

Vasp vienna abinitio simulation package is a package for performing abinitio quantummechanical molecular dynamics md using pseudopotentials and a. In principle, an infinite number of plane waves is required for such an expansion. If both castep and vasp use plane wave basis sets and both have the same types of pseudo potentials paw, normconserving, ultrasoft. The electron density can be expanded exactly in a plane wave basis with a cuto. Comparing solid state dft codes, basis sets and potentials. Lobster processes delocalized paw wavefunctions calculated with vasp or abinit and performs projection into an auxiliary lcao basis, which makes bond. The vienna ab initio simulation package, better known as vasp, is a package for performing ab initio quantum mechanical calculations using either vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The interactions between the electrons and ions are described using normconserving or ultrasoft pseudopotentials, or the projectoraugmented wave method. Introduction to planewave basis sets and pseudopotential. The basic methodology is density functional theory dft, but the code also allows use of postdft corrections such as hybrid.