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Category
subtopics (amongst others)
Theoretical background
Density-functional theory, pseudopotentials, projector-augmented-wave formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc.
Calculation setup
Installation, input files, 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, 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, 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.
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 basis only, not as a contractual service.
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