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== Featured topics == | == Featured topics == | ||
{| style="width: 100%" class="sortable wikitable" | |||
| '''Category''' | |- | ||
! 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)'' | |||
|- | |- | ||
|style="background: #F8F4FB;"| [[:Category:Theory| Theoretical background]]|| Density-functional theory, projector-augmented-wave method, molecular dynamics, GW approximation, etc. | |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"| Density-functional theory, projector-augmented-wave method, molecular dynamics, GW approximation, etc. | ||
|- | |- | ||
|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]], [[:Category:Howto|How to's]], 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" | [[:Category:Installation|Installation]], [[:Category:Input files|input files]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], [[:Category:Howto|How to's]], etc. | ||
|- | |- | ||
|style="background: #FCF3F4;"|[[: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"| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, [[:Category:Density mixing|density mixing]], etc. | ||
|- | |- | ||
|style="background: #FCF3F4;"| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| [[:Category:Band structure|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: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]], etc. | ||
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|style="background: #FCF3F4;"| [[:Category:Magnetism| Spin degree of freedom]]|| Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, 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. | ||
|- | |- | ||
|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]]. | |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]]. | ||
|- | |- | ||
|style="background: #F3FCFB;"| [[: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:Symmetry| Symmetry and structure]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Crystal symmetry, reciprocal space, surfaces, transition states, pair-correlation function for liquids, etc. | ||
|- | |- | ||
|style="background: #F3FCFB;"| [[:Category:Ionic minimization| Ionic mimimization]]|| Structure optimization, ionic-mimimization methods, [[:Category:Forces|forces]], etc. | |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]], etc. | ||
|- | |- | ||
|style="background: #F3FCFB;"| [[:Category:Molecular dynamics| Molecular dynamics]]|| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], 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. | ||
|- | |- | ||
|style="background: #F3FCFB;"| [[:Category:Ensemble properties| Ensemble properties]]|| Monitoring geometric parameters, pair-correlation function, 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, etc. | ||
|- | |- | ||
|style="background: #F3FCFB;"| [[:Category:Advanced molecular-dynamics sampling| Advanced molecular-dynamics sampling]] || [[:Category:Interface pinning|Interface pinning]], constrained molecular dynamics, metadynamics, thermodynamic integration, etc. | |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. | ||
|- | |- | ||
|style="background: #F3FCFB;"| [[:Category:Machine-learned force fields| Machine-learned force fields]]|| Training and application of force fields. | |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. | ||
|- | |- | ||
|style="background: #F0F4FF;"| [[:Category:Phonons| Phonons]]|| Lattice vibrations, [[:Category:Electron-phonon_interactions | electron-phonon interactions]]. | |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]]. | ||
|- | |- | ||
|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. | |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. | ||
|- | |- | ||
|style="background: #F0F4FF;"| [[: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: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:Defects| Defects and doping]]|| Dipole corrections for defects in solids, VCA, etc. | <!--| [[: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:Core states| Core states]]|| Frozen-core approximation, X-ray abpsorption spectra (SCH calculations), ICORELEVEL, etc. | <!-- | [[: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. | ||
|- --> | |- --> | ||
|style="background: #FCF3F4;"| [[:Category:Wannier functions| Localized basis and projection]]|| Obtaining Wannier functions, SCDM, etc. | |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, etc. | ||
|- | |- | ||
|style="background: #F8F4FB;"| [[:Category:Performance| Performance]]|| [[:Category:Parallelization| Parallelization]], [[:Category:Memory|memory management]], profiling, etc. | |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. | ||
|- | |- | ||
|style="background: #F8F4FB;"| [[: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 == | == Support == | ||
If you have questions or run into trouble, please have a look at the [[Known issues|known issues]] and/or post a question | 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 base only, not as a contractual service.}} | ||
---- | ---- | ||
[[The VASP Manual#toc|Back to the top]] | [[The VASP Manual#toc|Back to the top]] | ||
Revision as of 08:23, 19 October 2023
| Take a tour | Install VASP | Get a license |
| Featured topics | VASP website and news | Forum |
| Learn | py4vasp | Portal |
Featured topics
| Category | subtopics (amongst others) |
|---|---|
| Theoretical background | Density-functional theory, projector-augmented-wave method, molecular dynamics, GW approximation, etc. |
| Calculation setup | Installation, input files, output files, INCAR tags, How to's, 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, transition states, 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 on the VASP Forum.
| Mind: We offer support on a courtesy base only, not as a contractual service. |