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The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles. Read more.
The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.
The VASP Wiki is the user manual for VASP. Also, check out the documentation of py4vasp. Meet the VASP Community in the VASP Forum! Here, you can ask questions to other users and get technical support from the VASP Team.
Calculation setup. Installation, input files, output files, INCAR tags, How to's, etc. Electronic minimization. Self-consistency cycle, blocked-Davidson algorithm, RMM-DIIS, direct optimization of the orbitals, preconditioning, density mixing, etc. Electronic ground-state properties.
VASP. Welcome to the official channel of the Vienna Ab initio Simulation Package. Here, you will find lectures, tutorials, and teasers about upcoming releases. ...more.
VASP looks in the current directory for four main input files, i.e., POSCAR, INCAR, KPOINTS and POTCAR. The general format of each input file is explained in details in the linked articles that lead to the VASP Wiki, but below we will discuss the particular choices for this example.
What is VASP? The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
