The VASP Manual: Difference between revisions

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| [[:Category:Tutorials|Tutorials]] and [[:Category:Examples|Examples]]|| The collection of tutorials and examples is a good place to learn the usage of VASP.
| [[:Category:Tutorials|Tutorials]] and [[:Category:Examples|Examples]]|| The collection of tutorials and examples is a good place to learn the usage of VASP.
|-
|-
|}
== Input and Output ==
:{| cellpadding="5" cellspacing="15"
| [[:Category:INCAR|INCAR tags]]|| All INCAR tags at a glance.
|-
| [[:Category:Input Files|Input Files]]
|-
| [[:Category:Output Files|Output Files]]
|}
|}


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| '''Category''' || ''subtopics (amongst others)''
| '''Category''' || ''subtopics (amongst others)''
|-
|-
| [[:Category:PAW| PP and PAW]]|| Theory, available potentials.
|style="background: #F8F4FB;"| [[:Category:Theory| Theoretical background]]|| DFT, PAW method, vdW, spectroscopy, MD.
|-
|style="background: #F8F4FB;"| [[:Category:Calculation setup| Calculation setup]] || [[:Category:Installation|Installation]], [[:Category:Input files|input files]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], etc.
|-
|style="background: #FCF3F4;"|[[:Category:Electronic minimization| Electronic minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, [[:Category:Density mixing|density mixing]], etc.
|-
|-
| [[:Category:Electronic Minimization| Electronic Minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, mixing.
|style="background: #FCF3F4;"| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| Band structure, [[:Category:Density of states |density of states]], etc.
|-
|-
| [[:Category:XC Functionals| XC Functionals]]|| LDA, GGA, metaGGA, HF/DFT hybrid functionals, vdW functionals.
|style="background: #FCF3F4;"| [[:Category:Magnetism| Spin degree of freedom]]|| Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.
|-
|-
| [[:Category:Structural Optimization| Structural Optimization]]|| Ionic mimimization methods.
|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]].
|-
|-
| [[:Category:Dynamics| Molecular Dynamics]]|| Barostats, thermostats, ensembles, different MD methods.
|style="background: #F3FCFB;"| [[:Category:Symmetry| Symmetry and structure]]|| Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
|-
|-
| [[:Category:Machine Learning| Machine Learning]]|| Machine-learning force fields.
|style="background: #F3FCFB;"| [[:Category:Ionic minimization| Ionic mimimization]]|| Structure optimization, ionic-mimimization methods, [[:Category:Forces|forces]], etc.
|-
|-
| [[:Category:Lattice Vibrations| Lattice Vibrations]]|| Phonons, electron-phonon interactions.
|style="background: #F3FCFB;"| [[:Category:Molecular dynamics| Molecular dynamics]]|| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc.
|-
|-
| [[:Category:Dielectric Properties| Dielectric Properties]]|| Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
|style="background: #F3FCFB;"| [[:Category:Ensemble properties| Ensemble properties]]|| Monitoring geometric parameters, pair-correlation function, etc.
|-
|-
| [[:Category:Linear response| Linear Response]]|| Static dielectric properties, phonons form linear response.
|style="background: #F3FCFB;"| [[:Category:Advanced molecular-dynamics sampling| Advanced molecular-dynamics sampling]] || [[:Category:Interface pinning|Interface pinning]], constrained molecular dynamics, metadynamics, thermodynamic integration, etc.
|-
|-
| [[:Category:NMR| NMR]]|| Chemical shifts, electric field gradients.
|style="background: #F3FCFB;"| [[:Category:Machine-learned force fields| Machine-learned force fields]]|| Training and application of force fields.
|-
|-
| [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| ACFDT, BSE, GW, MP2, CRPA.
|style="background: #F0F4FF;"| [[:Category:Phonons| Phonons]]|| Lattice vibrations, electron-phonon interactions.
|-
|-
| [[:Category:Magnetism| Magnetism]]|| Spin-orbit coupling, non-collinear magnetism.
|style="background: #F0F4FF;"|  [[:Category:Linear response| Response theory]]|| Static and frequency-dependent [[:Category:Dielectric Properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, X-ray), [[:Category:Phonons|phonons]], etc.
|-
|-
<!--| [[:Category:Surfaces| Surfaces]]||
|style="background: #F0F4FF;"|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]|| ACFDT, BSE, GW, MP2, CRPA.
|-
<!--| [[:Category:Defects| Defects and doping]]|| Dipole corrections for defects in solids, VCA, etc.
|- -->
<!-- | [[:Category:Core states| Core states]]|| Frozen-core approximation, X-ray abpsorption spectra (SCH calculations), ICORELEVEL, etc.
|- -->
|- -->
| [[:Category:Defects| Defects]]|| Dipole corrections for defects in solids.
|style="background: #FCF3F4;"| [[:Category:Wannier Functions| Localized basis and projection]]|| Obtaining Wannier functions, SCDM, etc.
|-
| [[:Category:Atoms and Molecules| Atoms and Molecules]]|| Monopole, dipole, and quadrupole corrections.
|-
| [[:Category:Transition States| Transition States]]|| Elastic band method, improved dimer method.
|-
| [[:Category:Wannier Functions| Wannier Functions]]|| Obtaining Wannier functions.
|-
<!--
| [[:Category:Performance| Performance]]|| Parallelization, memory management.
-->
|-
|-
| [[:Category:Common Pitfalls| Common Pitfalls]]|| Most important parameters, typical sources of errors.
|style="background: #F8F4FB;"| [[:Category:Performance| Performance]]|| [[:Category:Parallelization| Parallelization]], memory management, profiling, etc.
|-
|-
| [[:Category:Theory| Theoretical Background]]|| DFT, PAW, vdW, spectroscopy, MD.
|style="background: #F8F4FB;"| [[:Category:VASP6|Outlook]]|| Features that will only be available in VASP.6.X.
|-
|-
| [[:Category:VASP6|VASP.6 / VASP6]]|| Features that will only be available in VASP.6.X.
|-
<!--| [[:Category:Programming|Programming]]|| Hints for programmers, etc.
|- -->
<!--| [[FAQ|FAQ]]|| Frequently asked questions on all topics. -->
|}
|}
<!-- == Visualisation and Postprocessing ==
Here we can link to postprocessing programs and script, visualization tools, etc etc.
-->


== Support ==
== Support ==

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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