The VASP Manual: Difference between revisions
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|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; 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. | ||
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|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. | |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]], [[:Category:Electrostatics |electrostatics]] etc. | ||
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|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; 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. | ||
Revision as of 13:18, 19 October 2023
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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, electrostatics 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.
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