Difference between revisions of "Tutorials"

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This tutorial should make your start with {{octopus}} a little easier. The tutorial will provide you with a couple of examples of different things that you can do with this program. It is by no means complete, and there are a lot of other things that {{octopus}} can do for you, but hopefully it gives you an idea of how to use the different options. You can find more information in the online [[Manual]]. After doing the tutorial, you can look at the <tt>testsuite</tt> directory of Octopus which contains sample input files for various kinds of runs.
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Here you will find a collection of tutorials covering a wide range of topics, from the basics of performing calculations with {{Octopus}} to more advanced features. Several series of linked tutorials are proposed to guide you  
 +
on how to perform certain types of calculations. These tutorials do not by any means cover all the things that {{octopus}} can do for you, but hopefully they cover the most common options. You can find more information in the online [[Manual]].
  
[[MathML error message|Note on MediaWiki error message you may get on some of these pages]]
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If you have never used {{octopus}} before, then you should start with the [[Tutorial Series:Octopus basics|Octopus basics]] series of tutorials.
  
=== The ground state ===
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A complete list of all available tutorials can be found [[:Category:Tutorial|here]]. The tutorials are also organized by categories that you can browse in case you are interested in some specific type of system, feature, or calculation mode.
* [[Tutorial:Hydrogen atom|Hydrogen atom]] - getting started
 
* [[Tutorial:Nitrogen atom|Nitrogen atom]] - basic input variables
 
* [[Tutorial:Methane molecule|Methane molecule]] - converging a ground-state calculation
 
* [[Tutorial:Centering geometry|Centering geometry]] - using the utility {{code|oct-center-geom}}
 
* [[Tutorial:Benzene molecule|Benzene molecule]] - making 3D plots
 
  
=== Optical-response calculations ===
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''[[MathML error message|Note on MediaWiki error message you may get on some of these pages]]''
  
* [[Tutorial:Time-dependent run|Time-dependent run]]
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=== Tutorial series ===
* [[Tutorial:Optical Spectra from TD|Optical spectra from time-propagation]] - how to obtain the absorption spectrum through the explicit solution of the time-dependent Kohn-Sham equations
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* [[Tutorial Series:Octopus basics|Octopus basics]] - getting started with {{octopus}}.
* [[Tutorial:Optical Spectra from Casida|Optical spectra from Casida's equation]] - how to solve Casida's equation to get an optical spectrum
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* [[Tutorial Series:Optical response|Optical response]] - how to calculate several types of optical response with different methods.
 
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* [[Tutorial Series:Model systems|Model systems]] - working with model systems, like quantum dots or quantum wells.
=== Model systems ===
 
* [[Tutorial:1D Harmonic Oscillator|Harmonic oscillator]]
 
* [[Tutorial:Particle in a box|Particle in a box]]
 
* [[Tutorial:1D Helium|1D helium atom]]
 
* [[Tutorial:Particle in an octopus|Particle in an octopus]]
 
 
 
=== Others ===
 
* [[Tutorial:Large systems: the Fullerene molecule|Large systems: the Fullerene molecule]]
 
* [[Tutorial:Periodic systems|Periodic systems]]
 
* [[Tutorial:Band structure of monolayer hBN|Band structure of monolayer hBN]]
 
* [[Tutorial:DFT+U|DFT+U]]
 
* [[Tutorial:Geometry optimization|Geometry optimization]]
 
* [[Tutorial:Basic QOCT|Basic QOCT]] - getting started with QOCT
 
* [[Tutorial:Running Octopus on Graphical Processing Units (GPUs)|Running Octopus on Graphical Processing Units (GPUs)]] (incomplete)
 
* [[Tutorial:Sternheimer linear response|Sternheimer linear response]]
 
* [[Tutorial:Vibrational modes|Vibrational modes]]
 
* [[Tutorial:Optical Spectra from TD:Symmetries|Optical Spectra from TD:Symmetries]]
 
* [[Tutorial:Triplet Excitations|Triplet Excitations]]
 
* [[Tutorial:Recipe|Recipe]]
 
* [[Tutorial:Parallelization and performance|Parallelization and performance]]
 
* [[Tutorial:BerkeleyGW|BerkeleyGW]]
 
* [[Tutorial:Visualization with VisIt|Visualization with VisIt]]
 
* [[Tutorial:Atomic Simulation Environment (ASE)|Atomic Simulation Environment (ASE)]]
 
* [[Quantum-dots tutorial|Benasque TDDFT 2010 quantum-dots tutorial on real-space methods and code development]]
 
 
 
=== Obsolete ===
 
* [[Tutorial:Open boundaries|Open boundaries]]
 
  
 
=== Categories ===
 
=== Categories ===
  
Here you can browse the tutorial by categories.
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Here you can browse the tutorials by categories, or see the [[:Category:Tutorial|full list of tutorials]].
  
 
==== Difficulty level ====
 
==== Difficulty level ====
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{| style="margin-left:1em;"
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|
 
* [[:Category:Basic|Basic]]
 
* [[:Category:Basic|Basic]]
 
* [[:Category:Beginner|Beginner]]
 
* [[:Category:Beginner|Beginner]]
 
* [[:Category:Advanced|Advanced]]
 
* [[:Category:Advanced|Advanced]]
 
* [[:Category:Expert|Expert]]
 
* [[:Category:Expert|Expert]]
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|}
  
 
==== Calculation mode ====
 
==== Calculation mode ====
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{| style="margin-left:1em;"
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|
 
* [[:Category:Ground State|Ground State]]
 
* [[:Category:Ground State|Ground State]]
 
* [[:Category:Time-dependent|Time-dependent]]
 
* [[:Category:Time-dependent|Time-dependent]]
 
* [[:Category:Unoccupied|Unoccupied]]
 
* [[:Category:Unoccupied|Unoccupied]]
 
* [[:Category:Casida|Casida]]
 
* [[:Category:Casida|Casida]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
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* [[:Category:Electromagnetic Response|Electromagnetic Response]]
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* [[:Category:Vibrational Modes|Vibrational Modes]]
 
* [[:Category:Optimal Control|Optimal Control]]
 
* [[:Category:Optimal Control|Optimal Control]]
 
* [[:Category:Geometry Optimization|Geometry Optimization]]
 
* [[:Category:Geometry Optimization|Geometry Optimization]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
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* [[:Category:van der Waals Coefficients|van der Waals Coefficients]]
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* [[:Category:k.p Perturbation Theory|k.p Perturbation Theory]]
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* [[:Category:Kohn-Sham Inversion|Kohn-Sham Inversion]]
 
* [[:Category:Recipe|Recipe]]
 
* [[:Category:Recipe|Recipe]]
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|}
  
 
==== Theory ====
 
==== Theory ====
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{| style="margin-left:1em;"
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|
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* [[:Category:Independent Particles|Independent Particles]]
 
* [[:Category:DFT|DFT]]
 
* [[:Category:DFT|DFT]]
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* [[:Category:OEP|OEP]]
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* [[:Category:DFT+U|DFT+U]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
 
* [[:Category:Hartree-Fock|Hartree-Fock]]
 
* [[:Category:Hartree-Fock|Hartree-Fock]]
* [[:Category:Independent Particles|Independent Particles]]
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* [[:Category:RDMFT|RDMFT]]
* [[:Category:DFT+U|DFT+U]]
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* [[:Category:GW|GW]]
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|}
  
 
==== System type ====
 
==== System type ====
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{| style="margin-left:1em;"
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|
 
* [[:Category:Molecule|Molecule]]
 
* [[:Category:Molecule|Molecule]]
 
* [[:Category:Bulk|Bulk]]
 
* [[:Category:Bulk|Bulk]]
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* [[:Category:Chain|Chain]]
 
* [[:Category:Chain|Chain]]
 
* [[:Category:Model|Model]]
 
* [[:Category:Model|Model]]
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|}
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==== Feature ====
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{| style="margin-left:1em;"
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|
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* [[:Category:Absorbing Boundaries|Absorbing Boundaries]]
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* [[:Category:Band Structure|Band Structure]]
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* [[:Category:Circular Dichroism|Circular Dichroism]]
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* [[:Category:DOS|DOS]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
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* [[:Category:Forces|Forces]]
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* [[:Category:High Harmonic Generation|High Harmonic Generation]]
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* [[:Category:Hyperpolarizabilities|Hyperpolarizabilities]]
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* [[:Category:Ionization Potential|Ionization Potential]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
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* [[:Category:Laser|Laser]]
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* [[:Category:Magnetic Susceptibilities|Magnetic Susceptibilities]]
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* [[:Category:Molecular Dynamics|Molecular Dynamics]]
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* [[:Category:Optical Absorption|Optical Absorption]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
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* [[:Category:Photoelectron Spectroscopy|Photoelectron Spectroscopy]]
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* [[:Category:Total Energy|Total Energy]]
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* [[:Category:Triplet Excitations|Triplet Excitations]]
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* [[:Category:van der Waals|van der Waals]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
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* [[:Category:Vibrations|Vibrations]]
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* [[:Category:Visualization|Visualization]]
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* [[:Category:Sternheimer|Sternheimer]]
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* [[:Category:Polarizable Continuum Model|Polarizable Continuum Model]]
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|}
  
 
==== Species type ====
 
==== Species type ====
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{| style="margin-left:1em;"
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|
 
* [[:Category:Pseudopotentials|Pseudopotentials]]
 
* [[:Category:Pseudopotentials|Pseudopotentials]]
* [[:Category:User-defined Species|User-define Species]]
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* [[:Category:User-defined Species|User-defined]]
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* [[:Category:All-electron|All-electron]]
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* [[:Category:Jellium|Jellium]]
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* [[:Category:Soft-Coulomb|Soft-Coulomb]]
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|}
  
 
==== Utilities ====
 
==== Utilities ====
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{| style="margin-left:1em;"
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|
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* [[:Category:oct-casida_spectrum|oct-casida_spectrum]]
 
* [[:Category:oct-center-geom|oct-center-geom]]
 
* [[:Category:oct-center-geom|oct-center-geom]]
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* [[:Category:oct-conductivity_spectrum|oct-conductivity_spectrum]]
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* [[:Category:oct-convert|oct-convert]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
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* [[:Category:oct-local_multipoles|oct-local_multipoles]]
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* [[:Category:oct-photoelectron_spectrum|oct-photoelectron_spectrum]]
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* [[:Category:oct-propagation_spectrum|oct-propagation_spectrum]]
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* [[:Category:oct-vibrational_spectrum|oct-vibrational_spectrum]]
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|width="30px"|&nbsp;<!--spacer-column-->
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|
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* [[:Category:oct-xyz-anim|oct-xyz-anim]]
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* [[:Category:oct-wannier90|oct-wannier90]]
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* [[:Category:oct-unfold|oct-unfold]]
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|}
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 +
==== [[:Category:Obsolete|Obsolete features]] ====

Latest revision as of 01:11, 26 November 2019

Here you will find a collection of tutorials covering a wide range of topics, from the basics of performing calculations with Octopus to more advanced features. Several series of linked tutorials are proposed to guide you on how to perform certain types of calculations. These tutorials do not by any means cover all the things that Octopus can do for you, but hopefully they cover the most common options. You can find more information in the online Manual.

If you have never used Octopus before, then you should start with the Octopus basics series of tutorials.

A complete list of all available tutorials can be found here. The tutorials are also organized by categories that you can browse in case you are interested in some specific type of system, feature, or calculation mode.

Note on MediaWiki error message you may get on some of these pages

Tutorial series

  • Octopus basics - getting started with Octopus.
  • Optical response - how to calculate several types of optical response with different methods.
  • Model systems - working with model systems, like quantum dots or quantum wells.

Categories

Here you can browse the tutorials by categories, or see the full list of tutorials.

Difficulty level

Calculation mode

   

Theory

 

System type

Feature

       

Species type

Utilities

   

Obsolete features