The VASP Manual: Difference between revisions
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| '''Category''' || ''subtopics (amongst others)'' | | '''Category''' || ''subtopics (amongst others)'' | ||
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| [[:Category:Theory| Theoretical background]]|| DFT, PAW method, vdW, spectroscopy, MD. | |style="background: #F8F4FB;"| [[: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. | |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. | ||
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| [[:Category:Electronic minimization| Electronic minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, [[:Category:Density mixing|density mixing]], etc. | |style="background: #FCF3F4;"|[[:Category:Electronic minimization| Electronic minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, [[:Category:Density mixing|density mixing]], etc. | ||
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| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| Band structure, [[:Category:Density of states |density of states]], etc. | |style="background: #FCF3F4;"| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| Band structure, [[:Category:Density of states |density of states]], etc. | ||
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| [[:Category:Magnetism| Spin-density-functional theory]]|| Spin-orbit coupling, noncollinear magnetism, constraint magnetism, etc. | |style="background: #FCF3F4;"| [[:Category:Magnetism| Spin-density-functional theory]]|| Spin-orbit coupling, noncollinear magnetism, constraint magnetism, etc. | ||
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| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| LDA, GGA, metaGGA, Hybrid functionals, vdW functionals. | |style="background: #FCF3F4;"| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| LDA, GGA, metaGGA, Hybrid functionals, vdW functionals. | ||
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| [[:Category:Ionic minimization| Ionic mimimization]]|| Structure optimization, ionic-mimimization methods, forces, etc. | |style="background: #F3FCFB;"| [[:Category:Ionic minimization| Ionic mimimization]]|| Structure optimization, ionic-mimimization methods, forces, etc. | ||
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| [[:Category:Symmetry| Symmetry and structure]]|| Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc. | |style="background: #F3FCFB;"| [[:Category:Symmetry| Symmetry and structure]]|| Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc. | ||
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| [[:Category:Molecular dynamics| Molecular dynamics]]|| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc. | |style="background: #F3FCFB;"| [[:Category:Molecular dynamics| Molecular dynamics]]|| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc. | ||
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| [[:Category:Ensemble properties| Ensemble properties]]|| Monitoring geometric parameters, pair-correlation function, etc. | |style="background: #F3FCFB;"| [[:Category:Ensemble properties| Ensemble properties]]|| Monitoring geometric parameters, pair-correlation function, etc. | ||
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| [[:Category:Advanced molecular-dynamics sampling| Advanced molecular-dynamics sampling]] || Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc. | |style="background: #F3FCFB;"| [[:Category:Advanced molecular-dynamics sampling| Advanced molecular-dynamics sampling]] || Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc. | ||
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| [[:Category:Machine-learned force fields| Machine-learned force fields]]|| Training and application of force fields. | |style="background: #F3FCFB;"| [[:Category:Machine-learned force fields| Machine-learned force fields]]|| Training and application of force fields. | ||
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| [[:Category:Phonons| Phonons]]|| Lattice vibrations, electron-phonon interactions. | |style="background: #F0F4FF;"| [[:Category:Phonons| Phonons]]|| Lattice vibrations, electron-phonon interactions. | ||
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| [[: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;"| [[: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. | ||
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| [[:Category:Many-Body Perturbation Theory| Many-body perturbation theory]]|| ACFDT, BSE, GW, MP2, CRPA. | |style="background: #F0F4FF;"| [[:Category:Many-Body Perturbation Theory| Many-body perturbation theory]]|| ACFDT, BSE, GW, MP2, CRPA. | ||
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<!--| [[:Category:Defects| Defects and doping]]|| Dipole corrections for defects in solids, VCA, etc. | <!--| [[:Category:Defects| Defects and doping]]|| Dipole corrections for defects in solids, VCA, etc. | ||
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<!-- | [[:Category:Core states| Core states]]|| Frozen-core approximation, X-ray abpsorption spectra (SCH calculations), ICORELEVEL, etc. | <!-- | [[:Category:Core states| Core states]]|| Frozen-core approximation, X-ray abpsorption spectra (SCH calculations), ICORELEVEL, etc. | ||
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| [[:Category:Wannier Functions| Localized basis and projection]]|| Obtaining Wannier functions, SCDM, etc. | |style="background: #FCF3F4;"| [[:Category:Wannier Functions| Localized basis and projection]]|| Obtaining Wannier functions, SCDM, etc. | ||
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| [[:Category:Performance| Performance]]|| [[:Category:Parallelization| Parallelization]], memory management, profiling, etc. | |style="background: #F8F4FB;"| [[:Category:Performance| Performance]]|| [[:Category:Parallelization| Parallelization]], memory management, profiling, etc. | ||
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| [[:Category:VASP6|Outlook]]|| 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. | ||
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Revision as of 12:55, 8 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-density-functional theory Spin-orbit coupling, noncollinear magnetism, constraint magnetism, etc. Exchange-correlation functionals LDA, GGA, metaGGA, Hybrid functionals, vdW functionals. Ionic mimimization Structure optimization, ionic-mimimization methods, forces, etc. Symmetry and structure Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, 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. |