Welcome to the AiiDA-FLEUR’s documentation!

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The AiiDA-FLEUR python package enables the use of the all-electron Density Functional Theory (DFT) code FLEUR (http://www.flapw.de) with the AiiDA framework (http://www.aiida.net).

It is open source under the MIT license and is available under (https://github.com/JuDFTteam/aiida-fleur). The package is developed within the MaX EU Center of Excellence (www.max-center.eu) at Forschungszentrum Jülich GmbH (http://www.fz-juelich.de/pgi/pgi-1/DE/Home/home_node.html), (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.

If you use this package please cite:

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)

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Example 2, Material screening:

Fleur SCF convergence of 1362 different screened Binary systems managed by the scf workchain

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Example 3 Method robustness, tuning:

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

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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.

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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.:

plot_fleur(scf_node)
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plot_fleur(scf_node_list)
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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.

Acknowledgments:

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 thank the AiiDA team for their help and work. Also the vial exchange with developers of AiiDA packages for other codes was inspiring.

Developer’s Guide

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

Indices and tables