The VASP Manual: Difference between revisions

Revision as of 07:29, 5 February 2025

Take a tour	Install VASP	Get a license
Release notes	VASP website and news	Forum
Learn, examples, Wiki tutorials	py4vasp	Portal

Featured topics

Category	subtopics (amongst others)
Theoretical background	Pseudopotentials, PAW formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc.
Calculation setup	Installation, input files, pseudopotentials, 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	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 mimimization	Structure optimization, ionic-mimimization 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), 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

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 |style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Phonons| Phonons]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Lattice vibrations, [[Phonons_from_finite_differences | finite differences]], [[Computing_the_phonon_dispersion_and_DOS | phonon dispersion relation]].
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-|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Electron-phonon_interactions | Electron-phonon interactions]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Electron-phonon_interactions_from_Monte-Carlo_sampling | Stochastic sampling]], [[Bandgap_renormalization_due_to_electron-phonon_coupling | bandstructure renormalization]], [[Transport_coefficients_including_electron-phonon_scattering | transport]].
+|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Electron-phonon_interactions | Electron-phonon interactions]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Bandgap_renormalization_due_to_electron-phonon_coupling | band-structure renormalization]], [[Transport_coefficients_including_electron-phonon_scattering | transport]], [[Electron-phonon_interactions_from_Monte-Carlo_sampling |stochastic sampling]].
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 |style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Linear response| Response theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Static and frequency-dependent [[:Category:Dielectric properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, X-ray), [[:Category:Phonons|phonons]], etc.