Supplemental data for the letter "The origin of ferroelectric domain wall alignment with surface trenches in ultrathin films"

1) <em>EnergyDifferenceTrenches.xml</em> \(\rightarrow\) Total energy/energy difference data used used for Table I in the main text. Some further analysis of the different terms in the Kohn-Sham total energy is also included. 2) example_input \(\rightarrow\) all of the files needed to run a structural relaxation with CONQUEST. We take the example of the \(d = 1, \parallel ^{\text{centroid}}\) + AFD film used in the main text. This folder includes: <em>1DeepCentroid_doubled.in \(\rightarrow\)</em>fractional coordinates for the initial structure for the relaxation. <em>Conquest_input \(\rightarrow\)</em> a commented CONQUEST input file. <em> O.ion, Pb.ion and Ti.ion \(\rightarrow\)</em> The SZP basis sets and pseudopotentials used in the main text.