The VASP Manual: Difference between revisions

From VASP Wiki
(40 intermediate revisions by 4 users not shown)
Line 1: Line 1:
== Getting started ==
== Getting started ==


:{| cellpadding="5" cellspacing="15"
:{| cellpadding="5" cellspacing="15"
| [[:Category:VASP6|VASP6]]|| Features that will only be available in VASP.6.X.
|-
| [[Installing VASP|How to Install VASP]]|| First install VASP.
| [[Installing VASP|How to Install VASP]]|| First install VASP.
|-
|-
Line 13: Line 12:
| [[Lectures_and_presentations|Lectures]]|| The collection of lectures is a good place to start as well.
| [[Lectures_and_presentations|Lectures]]|| The collection of lectures is a good place to start as well.
|-
|-
| [[:Category:Tutorials|Tutorials and Examples]]|| The collection of tutorials and examples is a good place to learn the usage of VASP.
| [[:Category:Tutorials|Tutorials]] and [[:Category:Examples|Examples]]|| The collection of tutorials and examples is a good place to learn the usage of VASP.
|-
|-
|}
|}
Line 29: Line 28:
== Featured topics ==
== Featured topics ==
:{| cellpadding="5" cellspacing="15"
:{| cellpadding="5" cellspacing="15"
| [[:Category:Electronic Minimization| Electronic Minimization]]|| PAW, Mixing, etc.
| '''Category''' || ''subtopics (amongst others)''
|-
|-
| [[:Category:XC Functionals| XC Functionals]]|| LDA, GGA, metaGGA, Hybrids, vdW functionals, etc.
| [[:Category:Electronic Minimization| Electronic Minimization]]|| Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, mixing.
|-
|-
| [[:Category:Hybrids| Hybrid Functionals]]|| Hybrid-DFT methods, Hartree-Fock method, etc.
| [[:Category:XC Functionals| XC Functionals]]|| LDA, GGA, metaGGA, HF/DFT hybrid functionals, vdW functionals.
|-
|-
| [[:Category:Structural Optimization| Structural Optimization]]|| Ionic Mimimization Methods, etc.
| [[:Category:Structural Optimization| Structural Optimization]]|| Ionic mimimization methods.
|-
|-
<!--| [[:Category:Lattice Vibrations| Lattice Vibrations]]||
| [[:Category:Dynamics| Molecular Dynamics]]|| Barostats, thermostats, ensembles, different MD methods.
|-
<!-- | [[:Category:Machine Learning| Machine Learning]]|| Machine-learned force fields. 
|- -->
|- -->
| [[:Category:Dynamics| Molecular Dynamics]]||
| [[:Category:Lattice Vibrations| Lattice Vibrations]]|| Phonons, electron-phonon interactions.
|-
|-
| [[:Category:Dielectric Properties| Dielectric Properties]]|| Static and frequency dependent dielectric properties, Berry phases, Spectroscopy (UV, VIS, X-ray), etc.
| [[:Category:Dielectric Properties| Dielectric Properties]]|| Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
|-
|-
| [[:Category:Linear response| Linear response]]|| Static dielectric properties, phonons form linear response, etc.
| [[:Category:Linear response| Linear Response]]|| Static dielectric properties, phonons form linear response.
|-
|-
| [[:Category:NMR| NMR]]|| Chemical shifts, Electric field gradient, etc.
| [[:Category:NMR| NMR]]|| Chemical shifts, electric field gradients.
|-
|-
| [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| ACFDT, BSE, GW, etc.
| [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| ACFDT, BSE, GW, MP2, CRPA.
|-
|-
| [[:Category:Magnetism| Magnetism]]||
| [[:Category:Magnetism| Magnetism]]|| Spin-orbit coupling, non-collinear magnetism.
|-
|-
<!--| [[:Category:Surfaces| Surfaces]]||
<!--| [[:Category:Surfaces| Surfaces]]||
|- -->
|- -->
<!--| [[:Category:Defects| Defects]]||
| [[:Category:Defects| Defects]]|| Dipole corrections for defects in solids.
|- -->
|-
| [[:Category:Molecules| Molecules]]|| Monopole, dipole and quadrupole corrections, etc.
| [[:Category:Atoms and Molecules| Atoms and Molecules]]|| Monopole, dipole, and quadrupole corrections.
|-
| [[:Category:Transition States| Transition States]]|| Elastic band method, improved dimer method.
|-
| [[:Category:Wannier Functions| Wannier Functions]]|| Interfacing to Wannier90.
|-
<!--
| [[:Category:Performance| Performance]]|| Parallelization, memory management.
-->
|-
|-
| [[:Category:Transition States| Transition States]]|| Elastic band method, improved dimer method, etc.
| [[:Category:Calculational issues| Calculational issues]]|| Most important parameters, typical sources of errors.
|-
|-
| [[:Category:Wannier Functions| Wannier Functions]]|| Interfacing to Wannier90, etc.
| [[:Category:Theory| Theoretical Background]]|| DFT, PAW.
|-
|-
| [[:Category:Performance| Performance]]|| Parallelization, GPU, etc.
| [[:Category:VASP6|VASP.6 / VASP6]]|| Features that will only be available in VASP.6.X.
|-
|-
| [[:Category:Theory| Theoretical Background]]|| Important relations covering DFT, PAW, etc.
<!--| [[:Category:Programming|Programming]]|| Hints for programmers, etc.
|- -->
<!--| [[FAQ|FAQ]]|| Frequently asked questions on all topics. -->
|}
|}


== Visualisation and Postprocessing ==
<!-- == Visualisation and Postprocessing ==
Here we can link to postprocessing programs and script, visualization tools, etc etc.
Here we can link to postprocessing programs and script, visualization tools, etc etc.
-->


== Support ==
== Support ==
If you have questions or run into trouble, please have a look and/or post a question at the [http://cms.mpi.univie.ac.at/vasp-forum/forum.php VASP forum].
If you have questions or run into trouble, please have a look and/or post a question at the [http://cms.mpi.univie.ac.at/vasp-forum/forum.php VASP forum]
 
Requests for support from the VASP group are to be directed WITHOUT EXCEPTION to the official VASP email address: [mailto:vasp.materialphysik@univie.ac.at vasp.materialphysik@univie.ac.at].


Please note: we offer support on a courtesy base only, not as a contractual service.
Please note: we offer support on a courtesy base only, not as a contractual service.

Revision as of 17:02, 28 May 2020

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.

Input and Output

INCAR tags All INCAR tags at a glance.
Input Files
Output Files

Featured topics

Category subtopics (amongst others)
Electronic Minimization Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, mixing.
XC Functionals LDA, GGA, metaGGA, HF/DFT hybrid functionals, vdW functionals.
Structural Optimization Ionic mimimization methods.
Molecular Dynamics Barostats, thermostats, ensembles, different MD methods.
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.
NMR Chemical shifts, electric field gradients.
Many-Body Perturbation Theory ACFDT, BSE, GW, MP2, CRPA.
Magnetism Spin-orbit coupling, non-collinear magnetism.
Defects Dipole corrections for defects in solids.
Atoms and Molecules Monopole, dipole, and quadrupole corrections.
Transition States Elastic band method, improved dimer method.
Wannier Functions Interfacing to Wannier90.
Calculational issues Most important parameters, typical sources of errors.
Theoretical Background DFT, PAW.
VASP.6 / VASP6 Features that will only be available in VASP.6.X.


Support

If you have questions or run into trouble, please have a look and/or post a question at the VASP forum

Please note: we offer support on a courtesy base only, not as a contractual service.


Back to the top