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.
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== Input and Output ==
:{| cellpadding="5" cellspacing="15"
| [[:Category:INCAR|INCAR tags]]|| All INCAR tags at a glance.
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| [[:Category:Input Files|Input Files]]
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| [[:Category:Output Files|Output Files]]
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| '''Category''' || ''subtopics (amongst others)''
| '''Category''' || ''subtopics (amongst others)''
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| [[:Category:PAW| PP and PAW]]|| Theory, available potentials.
| [[:Category:Theory| Theoretical background]]|| DFT, PAW method, vdW, spectroscopy, MD.
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| [[:Category:Calculation setup| Calculation setup]] || [[:Category:Installation|Installation]], [[:Category:Input files|input files]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], etc.
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| [[:Category:Electronic minimization| Electronic minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, [[:Category:Density mixing|density mixing]], etc.
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| [[:Category:Electronic Minimization| Electronic Minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, mixing.
| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| LDA, GGA, metaGGA, Hybrid functionals, vdW functionals.
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|-
| [[:Category:Exchange-correlation functionals| Exchange-correlation functionals]]|| LDA, GGA, metaGGA, HF/DFT hybrid functionals, vdW functionals.
| [[:Category:Structural Optimization| Ionic mimimization]]|| Structural optimization, ionic mimimization methods.
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| [[:Category:Structural Optimization| Structural Optimization]]|| Ionic mimimization methods.
| [[:Category:Symmetry| Symmetry and structure]]|| Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
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| [[:Category:Dynamics| Molecular Dynamics]]|| Barostats, thermostats, ensembles, different MD methods.
| [[:Category:Molecular Dynamics| Molecular dynamics]]|| Barostats, thermostats, ensembles, different MD methods, etc.
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| [[:Category:Machine Learning| Machine Learning]]|| Machine-learning force fields.   
| [[:Category:Machine Learning| Machine learning]]|| Machine-learning force fields.   
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| [[:Category:Lattice Vibrations| Lattice Vibrations]]|| Phonons, electron-phonon interactions.
| [[:Category:Lattice Vibrations| Lattice vibrations]]|| Phonons, electron-phonon interactions.
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|-
| [[:Category:Dielectric Properties| Dielectric Properties]]|| Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
| [[:Category:Dielectric Properties| Dielectric properties]]|| Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
|-
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| [[:Category:Linear response| Linear Response]]|| Static dielectric properties, phonons form linear response.
| [[:Category:Linear response| Linear Response]]|| Static dielectric properties, phonons form linear response.
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| [[:Category:NMR| NMR]]|| Chemical shifts, electric field gradients.
<!--| [[:Category:NMR| NMR]]|| Chemical shifts, electric field gradients.
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|- -->
| [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| ACFDT, BSE, GW, MP2, CRPA.
| [[:Category:Many-Body Perturbation Theory| Many-body perturbation theory]]|| ACFDT, BSE, GW, MP2, CRPA.
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| [[:Category:Magnetism| Magnetism]]|| Spin-orbit coupling, non-collinear magnetism.
| [[:Category:Magnetism| Magnetism]]|| Spin-orbit coupling, non-collinear magnetism.
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| [[:Category:Defects| Defects]]|| Dipole corrections for defects in solids.
| [[:Category:Defects| Defects]]|| Dipole corrections for defects in solids.
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| [[:Category:Atoms and Molecules| Atoms and Molecules]]|| Monopole, dipole, and quadrupole corrections.
<!--| [[:Category:Atoms and Molecules| Atoms and Molecules]]|| Monopole, dipole, and quadrupole corrections.
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| [[:Category:Transition States| Transition States]]|| Elastic band method, improved dimer method.
| [[:Category:Transition States| Transition states]]|| Elastic band method, improved dimer method.
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| [[:Category:Wannier Functions| Wannier Functions]]|| Obtaining Wannier functions.
| [[:Category:Wannier Functions| Wannier functions]]|| Obtaining Wannier functions, SCDM, etc.
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| [[:Category:Performance| Performance]]|| Parallelization, memory management.
| [[:Category:Performance| Performance]]|| Parallelization, memory management.
-->
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| [[:Category:Common Pitfalls| Common Pitfalls]]|| Most important parameters, typical sources of errors.
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| [[:Category:Theory| Theoretical Background]]|| DFT, PAW, vdW, spectroscopy, MD.
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|-
| [[:Category:VASP6|VASP.6 / VASP6]]|| Features that will only be available in VASP.6.X.
| [[:Category:VASP6|Outlook]]|| Features that will only be available in VASP.6.X.
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Revision as of 16:57, 6 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.
Exchange-correlation functionals LDA, GGA, metaGGA, Hybrid functionals, vdW functionals.
Ionic mimimization Structural optimization, ionic mimimization methods.
Symmetry and structure Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
Molecular dynamics Barostats, thermostats, ensembles, different MD methods, etc.
Machine learning Machine-learning force fields.
Lattice vibrations Phonons, electron-phonon interactions.
Dielectric properties Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
Linear Response Static dielectric properties, phonons form linear response.
Many-body perturbation theory ACFDT, BSE, GW, MP2, CRPA.
Magnetism Spin-orbit coupling, non-collinear magnetism.
Defects Dipole corrections for defects in solids.
Transition states Elastic band method, improved dimer method.
Wannier functions Obtaining Wannier functions, SCDM, etc.
Performance Parallelization, memory management.
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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