Integration of Wannier Function-Based Transport Data into the NOMAD Repository

Wannier functions are widely used for the calculations of a wide range of physical properties, enabling data-driven materials design. In particular, transport property calculations based on the Wannier functions are typically multi-step processes, including self-conssistent density functional theory (DFT), Wannierization, and Wannier interpolation, requiring the use of multi-ple software packages. In this work, we take spin Hall conductivity (SHC) as an example, where maximally localized Wannier functions generated using the Wannier90 package [1] are employed. The so-obtained data from high-throughput (HTP) DFT calculations is parsed us-ing plugins from NOMAD [2], with an extension to evaluate the Wannier-based band struc-tures from the hopping matrix elements. Furthermore, organizing everything into a workflow, WannierBerri [3] is used for the calculation of SHC, with a corresponding plugin developed within the NOMAD framework for parsing Wannier Berri SHC output files. Our dataset cur-rently contains approximately 5000 sets of Wannier-based transport calculations.