formation energies of single defects with respect to the size of the
supercell is assumed.
-A repsective statement was added (Change 3).
+A respective statement was added (Change 3).
> They appear to be separating defects by as large a distance as
> can be accommodated in the supercell to approximate the isolated
> authors aware of them? Have they used one of them?
The constrained relaxation technique is used to determine migration
-pathways. The method is named and a reference is given in the
+pathways. The method is specified and a reference is now given in the
methodology section. The method not necessarily unveils the lowest
energy migration path. The supposed saddle point structure needs to be
attested by investigating the vibrational modes. However, reasonable
> in the method do not introduce further uncertainties, and I would
> need a bit more convincing that the results are actually valid.
-We hope to be able to convince by responding to the following
-statement of the referee.
+See below for hopefully convincing arguments.
> The authors' circumvention of this is to do the simulations at
> much heightened temperatures. However, this only gives a good
> this case.
There is not necessarily a correlation of the cohesive and migration
-energies. You can always add a constant to the cohesive energies of
+energies. One can always add a constant to the cohesive energies of
respective structures. It is the difference in the cohesive energies
of structures within the migration path, which determines the
migration barrier.
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