The VASP Manual: Difference between revisions

Latest revision as of 11:40, 21 October 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

@@ Line 1: / Line 1: @@
-== 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.
-|-
-| [[Lectures_and_presentations|Lectures]]|| The collection of lectures is a good place to start as well.
-|-
-| [[:Category:Tutorials|Tutorials]] and [[:Category:Examples|Examples]]|| The collection of tutorials and examples is a good place to learn the usage of VASP.
 |-
+|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]
+|-
 |}
 == Featured topics ==
-:{| cellpadding="5" cellspacing="15"
+{| style="width: 100%" class="sortable wikitable"
-| '''Category''' || ''subtopics (amongst others)''
+|-
+! scope="col" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | '''Category'''
+! scope="col" class="unsortable" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | ''subtopics (amongst others)''
 |-
-| [[:Category:Theory| Theoretical background]]|| DFT, PAW method, vdW, spectroscopy, MD.
+|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.
 |-
-| [[: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: #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.
 |-
-| [[:Category:Electronic minimization| Electronic minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, [[:Category:Density mixing|density mixing]], etc.
+|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.
+|-
+|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.
 |-
-| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| Band structure, [[:Category:Density of states |density of states]], etc.
+|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.
 |-
-| [[:Category:Magnetism| Spin-density-functional theory]]|| Spin-orbit coupling, noncollinear magnetism, constraint magnetism, etc.
+|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]].
 |-
-| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| LDA, GGA, metaGGA, Hybrid functionals, vdW functionals.
+|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, [[:Category:Crystal momentum|reciprocal space]], surfaces, pair-correlation function for liquids, etc.
 |-
-| [[:Category:Ionic minimization| Ionic mimimization]]|| Structural optimization, ionic mimimization 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.
 |-
-| [[:Category:Symmetry| Symmetry and structure]]|| Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
+|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.
 |-
-| [[:Category:Molecular Dynamics| Molecular dynamics]]|| Barostats, thermostats, ensembles, different MD methods, etc.
+|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.
 |-
-| [[:Category:Machine Learning| Machine learning]]|| Machine-learning force fields.
+|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"| [[Interface pinning]], [[constrained molecular dynamics]], [[metadynamics]], [[thermodynamic integration]], etc.
 |-
-| [[:Category:Lattice Vibrations| Lattice vibrations]]|| Phonons, electron-phonon interactions.
+|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.
 |-
-| [[:Category:Dielectric Properties| Dielectric properties]]|| Static and frequency-dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
+|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]].
 |-
-| [[:Category:Linear response| Linear Response]]|| Static dielectric properties, phonons form linear response.
+|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.
 |-
-<!--| [[:Category:NMR| NMR]]|| Chemical shifts, electric field gradients.
+|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.
-|- -->
-| [[:Category:Many-Body Perturbation Theory| Many-body perturbation theory]]|| ACFDT, BSE, GW, MP2, CRPA.
 |-
-<!--| [[: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.
 |- -->
-| [[: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.
-|-
-<!--| [[:Category:Atoms and Molecules| Atoms and Molecules]]|| Monopole, dipole, and quadrupole corrections.
 |- -->
-| [[:Category:Transition States| Transition states]]|| Elastic band method, improved dimer method.
+|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]]
-|-
-| [[:Category:Wannier Functions| Wannier functions]]|| Obtaining Wannier functions, SCDM, etc.
 |-
-| [[:Category:Performance| Performance]]|| Parallelization, memory management.
+|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.
+<!---
 |-
-| [[:Category:VASP6|Outlook]]|| Features that will only be available in VASP.6.X.
+|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.
 |-
+--->
 |}
 == 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.}}
 ----
 [[The VASP Manual#toc|Back to the top]]