Fig. 15: Provenance graph automatically generated by AiiDA.

The graph has been generated by running a WANNIER90 calculation using Quantum ESPRESSO as the input code for an InSe crystal, top green node (link labels have been removed for clarity). Red arrows represent caller–called relationships between a workflow and a subworkflow or a calculation; continuous lines connect calculations on a supercomputer (light blue ellipses) to their inputs and to the outputs they create, while dotted lines connect workflows (dark blue ellipses) to the data they return. Other data nodes are represented as yellow rectangles. In the top-right part of the graph, a set of workflows drive variable-cell relaxations of the initial structure via Quantum ESPRESSO; the central part contains the self-consistent, non-self-consistent and band-structure Quantum ESPRESSO calculations; in the bottom-left part are located the calculations computing the projection of the wavefunctions on a localised atomic basis set. At the bottom of the graph, we can find the WANNIER90 calculation, producing a set of output nodes that includes the Wannier-interpolated band structure (bottom green node).