The ions and cell shape were allowed to change in order to realize a constant pressure simulation.\r
The observed changes in volume were less than \unit[0.2]{\%} of the volume indicating a rather low dependence of the results on the ensemble choice.\r
Ionic relaxation was realized by the conjugate gradient algorithm.\r
Spin polarization has been fully accounted for.\r
\r
Migration and recombination pathways have been investigated utilizing the constraint conjugate gradient relaxation technique (CRT)\cite{kaukonen98}.\r
The ions and cell shape were allowed to change in order to realize a constant pressure simulation.\r
The observed changes in volume were less than \unit[0.2]{\%} of the volume indicating a rather low dependence of the results on the ensemble choice.\r
Ionic relaxation was realized by the conjugate gradient algorithm.\r
Spin polarization has been fully accounted for.\r
\r
Migration and recombination pathways have been investigated utilizing the constraint conjugate gradient relaxation technique (CRT)\cite{kaukonen98}.\r