The VASP Manual: Difference between revisions

Revision as of 14:56, 7 April 2022

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.

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	Structural optimization, ionic mimimization methods.
Symmetry and structure	Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
Molecular dynamics	Barostats, thermostats, ensembles, different MD methods, etc.
Machine learning	Machine-learning force fields.
Lattice vibrations	Phonons, electron-phonon interactions.
Dielectric properties	Static and frequency-dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
Linear Response	Static dielectric properties, phonons form linear response.
Many-body perturbation theory	ACFDT, BSE, GW, MP2, CRPA.
Defects	Dipole corrections for defects in solids.
Transition states	Elastic band method, improved dimer method.
Wannier functions	Obtaining Wannier functions, SCDM, etc.
Performance	Parallelization, memory management.
Outlook	Features that will only be available in VASP.6.X.

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.

@@ Line 35: / Line 35: @@
 | [[:Category:Symmetry| Symmetry and structure]]|| Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
 |-
-| [[:Category:Molecular Dynamics| Molecular dynamics]]|| Barostats, thermostats, ensembles, different MD methods, etc.
+| [[:Category:Molecular dynamics| Molecular dynamics]]|| Barostats, thermostats, ensembles, different MD methods, etc.
 |-
 | [[:Category:Machine Learning| Machine learning]]|| Machine-learning force fields.