The VASP Manual: Difference between revisions

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== Getting started ==
{| cellpadding="5" cellspacing="15" style="width: 100%; border-spacing: 15px;"  
:{| cellpadding="5" cellspacing="15"
| style="background: #F8F4FB;"| [[Welcome|Take a tour]] || style="background: #F8F4FB;"|[[Installing VASP.6.X.X|Install VASP]] || style="background: #F8F4FB;"| [https://www.vasp.at/sign_in/registration_form/ Get a license]
| [[:Category:VASP6|VASP6]]|| Features that will only be available in VASP.6.X.
|-
|-
| [[:Category:Installation|How to Install VASP]]|| First install VASP.
|style="background: #FCF3F4;"| [[Changelog|Release notes]] ||style="background: #FCF3F4;"| [https://www.vasp.at VASP website and news] ||style="background: #FCF3F4;"| [https://www.vasp.at/forum/ Forum]
|-
<!--| [[Validating VASP|Test Suite and Benchmarks]]|| Next validate your installation with the test suit and benchmarks.
|- -->
| [[VASP workshop|Workshops]]|| The collection of workshops is a good place for the introduction to the basics of VASP.
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| [[Lectures_and_presentations|Lectures]]|| The collection of lectures is a good place to start as well.
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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.
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|style="background: #F3FCFB;"| [https://www.vasp.at/learn/ Learn], [[:Category:Examples|examples]], [[:Category:Tutorials|Wiki tutorials]] ||style="background: #F3FCFB;"| {{py4vasp}} ||style="background: #F3FCFB;"| [https://www.vasp.at/sign_in/portal Portal]
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|}
|}
 
== Featured topics ==
== Input and Output ==
{| style="width: 100%" class="sortable wikitable"
 
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:{| cellpadding="5" cellspacing="15"
! scope="col" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | '''Category''' 
| [[:Category:INCAR|INCAR tags]]|| All INCAR tags at a glance.
! scope="col" class="unsortable" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | ''subtopics (amongst others)''
|-
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| [[:Category:Input Files|Input Files]]
|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"| [[Pseudopotentials]], [[projector-augmented-wave formalism| PAW formalism]],  [[phonons]], [[Machine_learning_force_field:_Theory |machine learning force fields]], [[Hybrid functionals: formalism|hybrid functionals]], [[GW approximation of Hedin's equations|GW approximation]], etc.
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|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" | [[Installation]], [[input files]], [[pseudopotentials]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], [[:Category:Howto|How to's]], etc.
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| [[:Category:Output Files|Output Files]]
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"|[[:Category:Electronic minimization| Electronic minimization]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Self-consistency cycle]], [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], [[preconditioning]], [[density mixing]], etc.
|}
 
== Featured topics ==
:{| cellpadding="5" cellspacing="15"
| '''Category''' || ''subtopics (amongst others)''
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|-
| [[:Category:PAW| PP and PAW]]|| Theory, available potentials.
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Band structure|Band structure]], [[:Category:Density of states |density of states]], partial DOS and on-site charge and magnetization ({{TAG|LORBIT}}), [[:Category:Electrostatics |electrostatics]], [[:Category:Charge density|charge density]], [[:Category:Potential|potential]], etc.
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| [[:Category:Electronic Minimization| Electronic Minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, mixing.
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Magnetism| Spin degree of freedom]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.
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| [[:Category:XC Functionals| XC Functionals]]|| LDA, GGA, metaGGA, HF/DFT hybrid functionals, vdW functionals.
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[: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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| [[:Category:Structural Optimization| Structural Optimization]]|| Ionic mimimization methods.
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Symmetry| Symmetry and structure]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| 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.
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Ionic minimization| Ionic mimimization]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Structure optimization, ionic-mimimization methods, [[:Category:Forces|forces]], [[:Category:Transition States|transition states]], etc.
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| [[:Category:Machine Learning| Machine Learning]]|| Machine-learning force fields.
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Molecular dynamics| Molecular dynamics]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc.
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| [[:Category:Lattice Vibrations| Lattice Vibrations]]|| Phonons, electron-phonon interactions.
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Ensemble properties| Ensemble properties]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Monitoring geometric parameters, pair-correlation function, thermal conductivity, diffusion, etc.
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|-
| [[:Category:Dielectric Properties| Dielectric Properties]]|| Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Advanced molecular-dynamics sampling| Advanced molecular-dynamics sampling]] ||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Interface pinning|Interface pinning]], constrained molecular dynamics, metadynamics, thermodynamic integration, etc.
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| [[:Category:Linear response| Linear Response]]|| Static dielectric properties, phonons form linear response.
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Machine-learned force fields| Machine-learned force fields]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Training and application of force fields.
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| [[:Category:NMR| NMR]]|| Chemical shifts, electric field gradients.
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Phonons| Phonons]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Lattice vibrations, [[:Category:Electron-phonon_interactions | electron-phonon interactions]].
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| [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| ACFDT, BSE, GW, MP2, CRPA.
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Linear response| Response theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Static and frequency-dependent [[:Category:Dielectric properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, X-ray), [[:Category:Phonons|phonons]], etc.
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| [[:Category:Magnetism| Magnetism]]|| Spin-orbit coupling, non-collinear magnetism.
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| ACFDT, BSE, GW, MP2, CRPA.
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|-
<!--| [[:Category:Surfaces| Surfaces]]||
<!--| [[:Category:Defects| Defects and doping]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Dipole corrections for defects in solids, VCA, etc.
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|- -->
| [[:Category:Defects| Defects]]|| Dipole corrections for defects in solids.
<!-- | [[:Category:Core states| Core states]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Frozen-core approximation, X-ray abpsorption spectra (SCH calculations), ICORELEVEL, etc.
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|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Wannier functions| Localized basis and projection]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Obtaining [[Wannier functions]], SCDM, partial DOS and on-site charge and magnetization ({{TAG|LORBIT}}), [[Constrained-random-phase approximation]]
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| [[:Category:Atoms and Molecules| Atoms and Molecules]]|| Monopole, dipole, and quadrupole corrections.
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Performance| Performance]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Parallelization| Parallelization]], [[:Category:Memory|memory management]], profiling, etc.
<!---
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| [[:Category:Transition States| Transition States]]|| Elastic band method, improved dimer method.
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:VASP6|Outlook]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"|Features that will only be available in VASP.6.X.
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| [[:Category:Wannier Functions| Wannier Functions]]|| Obtaining Wannier functions.
--->
|-
<!--
| [[: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.
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<!--| [[: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 at the [[Known issues|known issues]] and/or post a question at the [https://www.vasp.at/forum/ 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 on the [https://www.vasp.at/forum/ VASP Forum].
{{NB|mind|We offer support on a courtesy base only, not as a contractual service.}}
{{NB|mind|We offer support on a courtesy basis 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 07:08, 13 June 2024

Take a tour Install VASP Get a license
Release notes VASP website and news Forum
Learn, examples, Wiki tutorials py4vasp Portal

Featured topics

Category subtopics (amongst others)
Theoretical background Pseudopotentials, PAW formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc.
Calculation setup Installation, input files, pseudopotentials, output files, INCAR tags, How to's, etc.
Electronic minimization Self-consistency cycle, blocked-Davidson algorithm, RMM-DIIS, direct optimization of the orbitals, preconditioning, density mixing, etc.
Electronic ground-state properties Band structure, density of states, partial DOS and on-site charge and magnetization (LORBIT), electrostatics, charge density, potential, 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, transition states, etc.
Molecular dynamics Barostats, thermostats, ensembles, etc.
Ensemble properties Monitoring geometric parameters, pair-correlation function, thermal conductivity, diffusion, 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, partial DOS and on-site charge and magnetization (LORBIT), Constrained-random-phase approximation
Performance Parallelization, memory management, profiling, etc.

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.

Back to the top

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