The VASP Manual

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Featured topics

Category	subtopics (amongst others)
Theoretical background	We collect theory pages from all the different areas VASP offers functionalities. These can also be found in the corresponding category of the topic. For instance, the article on the Blocked-Davidson algorithm is also linked from the electronic minimization page.
Calculation setup	The computational setup considers the installation, the input and output files, performance, etc. To learn how to set up your calculation, it is probably best to look for a how-to page, e.g., setting up an electronic minimization, band-structure calculation using DFT, constructing Wannier orbitals, structure optimization, etc.
Electronic minimization	Electronic minimization is the central task in many calculations. Here, you find pages describing the self-consistency cycle, different algorithms, e.g., blocked-Davidson algorithm, RMM-DIIS, direct optimization of the orbitals, and related topics like preconditioning, density mixing, etc.
Electronic ground-state properties	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	LDA, GGA, meta-GGA, DFT+U, hybrid functionals, van der Waals functionals.
Symmetry and structure	Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
Ionic minimization	Structure optimization, ionic-minimization methods, forces, transition states, etc.
Molecular dynamics	Barostats, thermostats, ensembles, etc.
Ensemble properties	Monitoring geometric parameters, pair-correlation function, thermal conductivity, diffusion, etc.
Advanced molecular-dynamics sampling	Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc.
Machine-learned force fields	Training and application of force fields.
Phonons	Lattice vibrations, finite differences, phonon dispersion relation.
Electron-phonon interactions	Band-structure renormalization, transport, stochastic sampling.
Response theory	Static and frequency-dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray, NMR), phonons, etc.
Many-body perturbation theory	ACFDT, BSE, GW, MP2, cRPA.
Localized basis and projection	Obtaining Wannier functions, SCDM, partial DOS and on-site charge and magnetization (LORBIT), Constrained-random-phase approximation
Performance	Parallelization, memory management, profiling, etc.

Support

If you have questions or run into trouble, please have a look at the known issues and/or post a question on the VASP Forum.

Mind: We offer support on a courtesy basis only, not as a contractual service.

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