Welcome to the AiiDA-FLEUR’s documentation!





The AiiDA-FLEUR python package enables the use of the all-electron Density Functional Theory (DFT) code FLEUR with the AiiDA framework.

It is open source under the MIT license and available on github. The package is developed mainly at the Forschungszentrum Jülich GmbH, (IAS-1/PGI-1), Germany. Check out the AiiDA registry to find out more about what other packages for AiiDA exists, that might be helpful for you and checkout JuDFT for further information on other IAS-1 made simulation software.


We acknowledge partial support from the EU Centre of Excellence “MaX – Materials Design at the Exascale” (http://www.max-centre.eu). (Horizon 2020 EINFRA-5, Grant No. 676598). We also acknowledge support by the Joint Lab Virtual Materials Design (JLVMD) of the Forschungszentrum Jülich. We thank the AiiDA team for their help and work. Also the vial exchange with developers of AiiDA packages for other codes was inspiring.

If you use this package please cite:

User support

You can post any questions in the Fleur user forum

For bugs, feature requests and further issues please use the issue tracker on github of the aiida-fleur repository.

Features, Illustrations, Usage examples:

Example 1, Full Provenance tracking trough AiiDA:

AiiDA graph visualization of a small database containing about 130 000 nodes from Fleur calculations. (Visualized with Gephi)


Example 2, Material screening:

Fleur SCF convergence of over 4000 different screened binary systems managed by the scf workchain


Example 3 Method robustness, tuning:

FLAPW muffin tin radii for all materials (>820000) in the OQMD .


Example 4, DFT Code Interoperability:

If an DFT code has an AiiDA plugin, one can run successive calculations using different codes. For example, it is possible to perform a structure relaxation with VASP or Quantum Espresso and run an all-electron FLEUR workflow for the output structure.


Example 5, Quick Visualizations:

AiiDA-FLEUR contains a function (‘plot_fleur’) to get a quick visualization of some database node(s). For example, to make a convergence plot of one or several SCF runs in your scripts, or notebook.:


Basic overview

Requirements to use this code:

  • A running AiiDA version (and postgresql database)

  • Executables of the Fleur code

Other packages (in addition to all requirements of AiiDA):

  • lxml

  • ase

  • masci-tools

AiiDA-package Layout:

  1. Fleur input generator

  2. FleurinpData structure

  3. Fleur code

The overall plugin for Fleur consists out of three AiiDA plugins. One for the Fleur input generator (inpgen), one data structure (fleurinpData) representing the inp.xml file and a plugin for the Fleur code (fleur, fleur_MPI). Other codes from the Fleur family (GFleur) or which build on top (Spex) are not supported.

The package also contains workflows

  1. Fleur base workchain

  2. Self-Consistent Field (Scf)

  3. Density Of States (DOS)

  4. Structure optimization (relax)

  5. Band structure

  6. Equation of States (EOS)

  7. Initial corelevel shifts

  8. Corehole

  9. Force-theorem Magnetic Anisotropy Energy

  10. Force-theorem Spin Spiral Dispersion

  11. Force-theorem Dzjaloshinskii-Moriya Interaction energy dispersion

  12. Scf Magnetic Anisotropy Energy

  13. Scf Spin Spiral Dispersion

The package also contains AiiDA dependent tools around the workflows and plugins. All tools independent on aiida-core are moved to the masci-tools repository, to be available to other non AiiDA related projects and tools.

User’s Guide

Everything you need for using AiiDA-FLEUR

Developer’s Guide

Some things to notice for AiiDA-FLEUR developers. Conventions, programming style, Integrated testing, things that should not be forgotten

Module reference (API)

Automatic generated documentation for all modules, classes and functions with reference to the source code. The search is your friend.


Indices and tables