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 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.
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 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:
The plugin and workflows:
J. Bröder, D. Wortmann, and S. Blügel, Using the AiiDA-FLEUR package for all-electron ab initio electronic structure data generation and processing in materials science, In Extreme Data Workshop 2018 Proceedings, 2019, vol 40, p 43-48
The FLEUR code: http:/www.flapw.de
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.:
plot_fleur(scf_node)
plot_fleur(scf_node_list)
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:
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
Self-Consistent Field (Scf)
Density Of States (DOS)
Structure optimization (relax)
Equation of States (EOS)
Force-theorem Magnetic Anisotropy Energy
Force-theorem Spin Spiral Dispersion
Force-theorem Dzjaloshinskii-Moriya Interaction energy 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
- User’s guide
- Getting started
- AiiDA-FLEUR Data Plugins
- AiiDA-FLEUR Calculations
- AiiDA-FLEUR WorkChains
- General design
- Workchain classification
- Basic (Technical) Workchains
- More advanced (Scientific) Workchains
- Fleur initial core-level shifts workflow
- Fleur core-hole workflow
- Fleur Spin-Spiral Dispersion workchain
- Fleur Dzyaloshinskii–Moriya Interaction energy workchain
- Fleur Magnetic Anisotropy Energy workflow
- Fleur Spin-Spiral Dispersion Converge workchain
- Fleur Magnetic Anisotropy Energy Converge workchain
- Fleur Create Magnetic Film workchain
- Fleur crystal field workflow
- The command line interface (CLI)
- Tools
- Tutorials
- Hints/FAQ
- Reference of Exit codes
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.
- Source code Documentation (API reference)
- Fleur input generator plug-in
- Fleur-code plugin
- Fleur input Data structure
- Workflows/Workchains
- Base: Fleur-Base WorkChain
- SCF: Fleur-Scf WorkChain
- BandDos: Bandstructure WorkChain
- DOS: Density of states WorkChain
- EOS: Calculate a lattice constant
- Relax: Relaxation of a Cystalstructure WorkChain
- initial_cls: Caluclation of inital corelevel shifts
- corehole: Performance of coreholes calculations
- MAE: Force-theorem calculation of magnetic anisotropy energies
- MAE Conv: Self-consistent calculation of magnetic anisotropy energies
- SSDisp: Force-theorem calculation of spin spiral dispersion
- SSDisp Conv: Self-consistent calculation of spin spiral dispersion
- DMI: Force-theorem calculation of Dzjaloshinskii-Moriya interaction energy dispersion
- OrbControl: Self-consistent calculation of groundstate density matrix with LDA+U
- CFCoeff: Calculation of 4f crystal field coefficients
- Commandline interface (CLI)
- Fleur tools/utility