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== Getting started ==
== Getting started ==
:{| cellpadding="5" cellspacing="15"
:{| cellpadding="5" cellspacing="15"
| [[:Category:VASP6|VASP6]]|| Features that will only be available in VASP.6.X.
| [[:Category:VASP6|VASP6]]|| Features that will only be available in VASP.6.X.
|-
|-
| [[Installing VASP|How to Install VASP]]|| First install VASP.
| [[:Category:Installation|How to Install VASP]]|| First install VASP.
|-
|-
<!--| [[Validating VASP|Test Suite and Benchmarks]]|| Next validate your installation with the test suit and benchmarks.
<!--| [[Validating VASP|Test Suite and Benchmarks]]|| Next validate your installation with the test suit and benchmarks.
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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-learned 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.
|-
|-
| [[:Category:Dielectric Properties| Dielectric Properties]]|| Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
|style="background: #F3FCFB;"| [[:Category:Molecular dynamics| Molecular dynamics]]|| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc.
|-
|-
| [[:Category:Linear response| Linear Response]]|| Static dielectric properties, phonons form linear response.
|style="background: #F3FCFB;"| [[:Category:Ensemble properties| Ensemble properties]]|| Monitoring geometric parameters, pair-correlation function, etc.
|-
|-
| [[:Category:NMR| NMR]]|| Chemical shifts, electric field gradients.
|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:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| ACFDT, BSE, GW, MP2, CRPA.
|style="background: #F3FCFB;"| [[:Category:Machine-learned force fields| Machine-learned force fields]]|| Training and application of force fields.
|-
|-
| [[:Category:Magnetism| Magnetism]]|| Spin-orbit coupling, non-collinear magnetism.
|style="background: #F0F4FF;"| [[:Category:Phonons| Phonons]]|| Lattice vibrations, electron-phonon interactions.
|-
|-
<!--| [[:Category:Surfaces| Surfaces]]||
|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:Defects| Defects]]|| Dipole corrections for defects in solids.
|-
|-
| [[:Category:Atoms and Molecules| Atoms and Molecules]]|| Monopole, dipole, and quadrupole corrections.
|style="background: #F0F4FF;"|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]|| ACFDT, BSE, GW, MP2, CRPA.
|-
|-
| [[:Category:Transition States| Transition States]]|| Elastic band method, improved dimer method.
<!--| [[:Category:Defects| Defects and doping]]|| Dipole corrections for defects in solids, VCA, etc.
|-
|- -->
| [[:Category:Wannier Functions| Wannier Functions]]|| Interfacing to Wannier90.
<!-- | [[:Category:Core states| Core states]]|| Frozen-core approximation, X-ray abpsorption spectra (SCH calculations), ICORELEVEL, etc.
|-
|- -->
<!--
|style="background: #FCF3F4;"| [[:Category:Wannier Functions| Localized basis and projection]]|| Obtaining Wannier functions, SCDM, etc.
| [[:Category:Performance| Performance]]|| Parallelization, memory management.
-->
|-
| [[:Category:Common Pitfalls| Common Pitfalls]]|| Most important parameters, typical sources of errors.
|-
|-
| [[:Category:Theory| Theoretical Background]]|| DFT, PAW, vdW, spectroscopy, MD.
|style="background: #F8F4FB;"| [[:Category:Performance| Performance]]|| [[:Category:Parallelization| Parallelization]], memory management, profiling, etc.
|-
|-
| [[:Category:VASP6|VASP.6 / VASP6]]|| Features that will only be available in VASP.6.X.
|style="background: #F8F4FB;"| [[:Category:VASP6|Outlook]]|| 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 ==
If you have questions or run into trouble, please have a look and/or post a question at the [http://cms.mpi.univie.ac.at/vasp-forum/forum.php VASP forum]
If you have questions or run into trouble, please have a look at the [[Known issues|known issues]] and/or post a question at the [https://www.vasp.at/forum/ VASP forum]
 
{{NB|mind|We offer support on a courtesy base only, not as a contractual service.}}
Please note: we offer support on a courtesy base only, not as a contractual service.


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[[The VASP Manual#toc|Back to the top]]
[[The VASP Manual#toc|Back to the top]]

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.

Back to the top

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