To use the MaX Flagship code FLEUR together with the AiiDA an extension has been created and made available in the AiiDA-FLEUR package (documentation here). The package provides AiiDA plugins for the FLEUR input-generator and the FLEUR code itself (see Figure 1) in addition to a data structure to manipulate and create FLEUR input. In addition powerful tools and workflows that ease simulation life are included. Besides basic electronic structure workflows (calculation of density of states, band structure, equation of states, …) illustrated in Figure 2, more complex turn-key solutions for specific tasks are also part of AiiDA-FLEUR.
Fig. 1: AiiDA database graph of a FLEUR calculation with the node structure showing input and output node types.
Fig. 2: Illustration of the transferability of common StructureData nodes within the AiiDA-FLEUR package. One can run most of the workflows in the AiiDA-FLEUR package with a StructureData node from anywhere (External Databases, or other codes, …) and optionally ParameterData nodes to control the workflows beyond the defaults.
For further information checkout the AiiDA-Fleur documentation or FLEUR website.
