The VASP Manual: Difference between revisions

From VASP Wiki
VisualWikitext
 
(252 intermediate revisions by 13 users not shown)
Line 1: Line 1:
== About this manual ==
{| cellpadding="5" cellspacing="15" style="width: 100%; border-spacing: 15px;"
 
| style="background: #F8F4FB;"| [[Welcome|Take a tour]] || style="background: #F8F4FB;"|[[Installing VASP.6.X.X|Install VASP]] || style="background: #F8F4FB;"| [https://www.vasp.at/sign_in/registration_form/ Get a license]
Absolute beginners should read the [[The VASP Manual#Getting started|Getting started]] section and preferably work through the VASP workshop material that can be found in that particular section.
|-
 
|style="background: #FCF3F4;"| [[Changelog|Release notes]] ||style="background: #FCF3F4;"| [https://www.vasp.at VASP website and news] ||style="background: #FCF3F4;"| [https://www.vasp.at/forum/ Forum]
The [[The VASP Manual#Howto's|Howto's]] can be viewed as sort of a FAQ list of questions "How do I perform ... calculations with VASP".
|-
 
|style="background: #F3FCFB;"| [https://www.vasp.at/learn/ Learn], [[:Category:Examples|examples]], [[:Category:Tutorials|Wiki tutorials]] ||style="background: #F3FCFB;"| {{py4vasp}} ||style="background: #F3FCFB;"| [https://www.vasp.at/sign_in/portal Portal]
Users looking for information on particular input parameters/files should follow the links in the [[The VASP Manual#Input|Input]] section, or directly go to:
|-  
 
|}
:[[:Category:INCAR|The list of '''INCAR''' tags and related articles]].
== Featured topics ==
 
{| style="width: 100%" class="sortable wikitable"
----
|-
[[The VASP Manual#toc|Back to the top]]
! scope="col" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | '''Category''' 
 
! scope="col" class="unsortable" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | ''subtopics (amongst others)''
== Getting started ==
|-
 
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Pseudopotentials]], [[projector-augmented-wave formalism| PAW formalism]],  [[phonons]], [[Machine_learning_force_field:_Theory |machine learning force fields]], [[Hybrid functionals: formalism|hybrid functionals]], [[GW approximation of Hedin's equations|GW approximation]], etc.
This section should contain links to pages that deal with installation of VASP, and some getting started examples.
|-
 
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | [[Installation]], [[input files]], [[pseudopotentials]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], [[:Category:Howto|How to's]], etc.
=== Installation and validation ===
|-
 
|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"| [[Self-consistency cycle]], [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], [[preconditioning]], [[density mixing]], etc.
=== The VASP workshop ===
|-
In 2003 we organized a VASP workshop in Vienna. The [[VASP_workshop_2003|lecture notes and examples from the handson sessions]] are highly recommended as place to start if you are a beginner and might also be useful if you are not.
|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]], partial DOS and on-site charge and magnetization ({{TAG|LORBIT}}), [[:Category:Electrostatics |electrostatics]], [[:Category:Charge density|charge density]], [[:Category:Potential|potential]], 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.
[[The VASP Manual#toc|Back to the top]]
|-
 
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:GGA|LDA]], [[:Category:GGA|GGA]], [[:Category:meta-GGA|meta-GGA]], [[:Category:DFT+U|DFT+U]], [[:Category:Hybrid functionals|hybrid functionals]], [[:Category:van_der_Waals_functionals|van der Waals functionals]].
== Howto's ==
|-
 
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Symmetry| Symmetry and structure]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Crystal symmetry, [[:Category:Crystal momentum|reciprocal space]], surfaces, pair-correlation function for liquids, etc.
Below you will find links to pages that present clearcut procedures describing how to do specific calculations:
|-
*[[GW calculations]]
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Ionic minimization| Ionic mimimization]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Structure optimization]], ionic-mimimization methods, [[:Category:Forces|forces]], [[:Category:Transition States|transition states]], etc.
----
|-
[[The VASP Manual#toc|Back to the top]]
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Molecular dynamics| Molecular dynamics]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc.
 
|-
== Input ==
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Ensemble properties| Ensemble properties]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Monitoring geometric parameters, pair-correlation function, thermal conductivity, diffusion, etc.
 
|-
As a minimal setup, VASP requires the user to prepare the following input files:
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Advanced molecular-dynamics sampling| Advanced molecular-dynamics sampling]] ||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Interface pinning]], [[constrained molecular dynamics]], [[metadynamics]], [[thermodynamic integration]], etc.
 
|-
{{FILE|INCAR}}, {{FILE|KPOINTS}}, {{FILE|POSCAR}}, and {{FILE|POTCAR}}.
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Machine-learned force fields| Machine-learned force fields]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Training and application of force fields. 
 
|-
If present (in the directory were the calculation runs) the following [[The VASP Manual#Output|output files]] of previous runs may be read as restart information:
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Phonons| Phonons]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Lattice vibrations, [[:Category:Electron-phonon_interactions | electron-phonon interactions]].
 
|-
{{FILE|CHGCAR}} and/or {{FILE|WAVECAR}}.
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Linear response| Response theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Static and frequency-dependent [[:Category:Dielectric properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, X-ray), [[:Category:Phonons|phonons]], etc.
 
|-
Some specific features of VASP require additional [[The VASP Manual#Output|output files]] from previous runs to be present:
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| ACFDT, BSE, GW, MP2, CRPA.
 
|-
----
<!--| [[:Category:Defects| Defects and doping]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Dipole corrections for defects in solids, VCA, etc.
[[The VASP Manual#toc|Back to the top]]
|- -->
 
<!-- | [[:Category:Core states| Core states]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Frozen-core approximation, X-ray abpsorption spectra (SCH calculations), ICORELEVEL, etc.
== Output ==
|- -->
 
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Wannier functions| Localized basis and projection]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Obtaining [[Wannier functions]], SCDM, partial DOS and on-site charge and magnetization ({{TAG|LORBIT}}), [[Constrained-random-phase approximation]]
The main output file of VASP is the {{FILE|OUTCAR}} file.
 
The {{FILE|OSZICAR}} file ...
 
:{| cellpadding="5" cellspacing="15"
| {{FILE|CHGCAR}} || {{FILE|WAVECAR}} || {{FILE|CHG}} || {{FILE|WAVEDER}}
|-
|-
| {{FILE|CONTCAR}} || {{FILE|XDATCAR}} || {{FILE|EIGENVAL}} || {{FILE|IBZKPT}}
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Performance| Performance]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Parallelization| Parallelization]], [[:Category:Memory|memory management]], profiling, etc.
<!---
|-
|-
|{{FILE|DOSCAR}} || {{FILE|PROCAR}} || {{FILE|PROOUT}} || {{FILE|PCDAT}}
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:VASP6|Outlook]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"|Features that will only be available in VASP.6.X.
|-
|-
| {{FILE|vasprun.xml}} ||  ||  ||
--->
|}
|}
----
[[The VASP Manual#toc|Back to the top]]
== Visualisation and Postprocessing ==
Here we can link to postprocessing programs and script, visualization tools, etc etc.
----
[[The VASP Manual#toc|Back to the top]]
== Further reading and additional documentation ==


Here should place links to lectures and presentations and articles that concern VASP.
== Support ==
If you have questions or run into trouble, please have a look at the [[Known issues|known issues]] and/or post a question on the [https://www.vasp.at/forum/ VASP Forum].
{{NB|mind|We offer support on a courtesy basis only, not as a contractual service.}}


----
----
[[The VASP Manual#toc|Back to the top]]
[[The VASP Manual#toc|Back to the top]]

Latest revision as of 11:40, 21 October 2024

Take a tour Install VASP Get a license
Release notes VASP website and news Forum
Learn, examples, Wiki tutorials py4vasp Portal

Featured topics

Category subtopics (amongst others)
Theoretical background Pseudopotentials, PAW formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc.
Calculation setup Installation, input files, pseudopotentials, 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, charge density, potential, 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, thermal conductivity, diffusion, 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.

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.

Back to the top

Retrieved from "https://www.vasp.at/wiki/index.php?title=The_VASP_Manual&oldid=27296"