-% Differences are supposed to be negligible small since only small
-% changes in volume are detected. However, in experiment, substrate
-% swelling is observed. Thus, to allow for full relaxation, simulations
-% were performed in the NpT ensemble. However, for the above-mentioned
-% reason, no fundamental differences are expected for single defect
-% configurations in the canonical and isothermal-isobaric ensemble with
-% respect to energy.
-