Fig. 2
From: An automatically curated first-principles database of ferroelectrics
Diagram of DFT workflow written with atomate and Fire Works. Blue and red boxes denote initial nonpolar and polar structures, respectively, green boxes denote DFT calculations, orange rhombuses denote decision steps, and purple ellipses denote exit steps. Black arrows represent passing of data between different software codes. The metallic check for the interpolated structures leads to a similar condition as earlier, where if any of the interpolations are metallic the workflow stops (not illustrated for clarity in figure).
