The VASP Manual: Difference between revisions

Revision as of 15:16, 19 October 2023

Take a tour	Install VASP	Get a license
Featured topics	VASP website and news	Forum
Learn	py4vasp	Portal

Featured topics

Category	subtopics (amongst others)
Theoretical background	Density-functional theory, Category:Pseudopotentials, Projector-augmented-wave_formalism, molecular dynamics, GW approximation, etc.
Calculation setup	Installation, input files, output files, INCAR tags, How to's, etc.
Electronic minimization	Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, density mixing, etc.
Electronic ground-state properties	Band structure, density of states, electrostatics 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, transition states, pair-correlation function for liquids, etc.
Ionic mimimization	Structure optimization, ionic-mimimization methods, forces, etc.
Molecular dynamics	Barostats, thermostats, ensembles, etc.
Ensemble properties	Monitoring geometric parameters, pair-correlation function, 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, electron-phonon interactions.
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, etc.
Performance	Parallelization, memory management, profiling, etc.
Outlook	Features that will only be available in VASP.6.X.

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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 ! scope="col" class="unsortable" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | ''subtopics (amongst others)''
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-|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Density-functional theory, projector-augmented-wave method, molecular dynamics, GW approximation, etc.
+|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Density-functional theory, [[:Category:Pseudopotentials]], [[Projector-augmented-wave_formalism]], molecular dynamics, GW approximation, etc.
 |-
 |style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | [[:Category:Installation|Installation]], [[:Category:Input files|input files]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], [[:Category:Howto|How to's]], etc.