The VASP Manual: Difference between revisions

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|style="background: #FCF3F4;"| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| Band structure, [[:Category:Density of states |density of states]], etc.
|style="background: #FCF3F4;"| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| Band structure, [[:Category:Density of states |density of states]], etc.
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|style="background: #FCF3F4;"| [[:Category:Magnetism| Spin-density-functional theory]]|| Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.
|style="background: #FCF3F4;"| [[:Category:Magnetism| Spin degree of freedom]]|| Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.
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|style="background: #FCF3F4;"| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| LDA, [[:Category:GGA|GGA]], [[:Category:meta-GGA|meta-GGA]], [[:Category:DFT+U|DFT+U]], [[:Category:Hybrid functionals|hybrid functionals]], [[:Category:van_der_Waals_functionals|vdW functionals]].
|style="background: #FCF3F4;"| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| [[:Category:GGA|LDA]], [[:Category:GGA|GGA]], [[:Category:meta-GGA|meta-GGA]], [[:Category:DFT+U|DFT+U]], [[:Category:Hybrid functionals|hybrid functionals]], [[:Category:van_der_Waals_functionals|van der Waals functionals]].
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|style="background: #F3FCFB;"| [[:Category:Symmetry| Symmetry and structure]]|| Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
|style="background: #F3FCFB;"| [[:Category:Symmetry| Symmetry and structure]]|| Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.

Revision as of 07:53, 11 April 2022

Getting started

VASP6 Features that will only be available in VASP.6.X.
How to Install VASP First install VASP.
Workshops The collection of workshops is a good place for the introduction to the basics of VASP.
Lectures The collection of lectures is a good place to start as well.
Tutorials and Examples The collection of tutorials and examples is a good place to learn the usage of VASP.

Featured topics

Category subtopics (amongst others)
Theoretical background DFT, PAW method, vdW, spectroscopy, MD.
Calculation setup Installation, input files, output files, INCAR tags, etc.
Electronic minimization Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, density mixing, etc.
Electronic ground-state properties Band structure, density of states, 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, 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 at the VASP forum

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

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