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The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles. Read more.
Band structure, density of states, partial DOS and on-site charge and magnetization ( LORBIT ), electrostatics, charge density, potential, etc. Spin degree of freedom. Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc. Exchange-correlation functionals.
CategorySubtopics (amongst Others)Pseudopotentials, PAW formalism, phonons, ...Installation, input files, ...Self-consistency cycle, blocked-Davidson ...Band structure, density of states, ...www .vasp .at. 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. [2] The basic methodology is density functional theory (DFT ...
Welcome to the official channel of the Vienna Ab initio Simulation Package. Here, you will find lectures, tutorials, and teasers about upcoming releases. vasp.at and 2 more links.
GW approximation | VASP Lecture3K Views- High-performance computing with VASP | VASP Lecture3.2K Views
- Hybrid functionals | VASP Lecture4.6K Views
- Symmetry and sampling in reciprocal space | VASP Lecture4.2K Views
- Basics of machine learning force fields | VASP Lecture10.1K Views
- py4vasp 0.4 release4.8K Views
- Advanced methods of molecular dynamics | VASP Lecture3.4K Views
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.
VASP is a Fortran-based program with an executable vasp_std. It can be executed in parallel using mpirun . In order to understand how to control mpirun enter:
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VASP has a broad spectrum of applications in different fields all the way from many-body perturbation theory to classical molecular dynamics. A quick start is usually to find a corresponding tutorial , example or how-to page in the corresponding category .
