formation energies of single defects with respect to the size of the
supercell is assumed.
+A repsective 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
> defects, but then they are only separated by a few lattice
to investigate single isolated defect structures and their properties
by a structure with increased separation distance of the two defects.
+An explanation of the binding energy and the relation to the
+interaction of defects was added (Change 8).
+
> 3. Constant pressure solves some problems, but creates others
> is it really a sensible model of implantation? What differences
> are seen for constant volume calculations (on a few simple
configurations in the canonical and isothermal-isobaric ensemble with
respect to energy.
-A respective statement was added to the methodology section.
+A respective statement was added to the methodology section
+(Change 4).
> 4. What method do they use to determine migration paths? How can
> they convince us that the calculations cover all possible
vibrational modes of every single supposed saddle point configuration.
For clarity we added a statement that, of course, the true minimum
-energy path may still be missed.
+energy path may still be missed (Change 7).
> 5. I have some serious reservations about the methodology
> employed in the MD calculations. The values given for the basic
it is the case in the ion beam synthesis process.
A respective statement and a more detailed comparison with experiment
-was added to the combined version of the manuscript.
+was added to the combined version of the manuscript (Change 22).
Again, we would like to repeat the arguments that legitimate the usage
of increased temperatures although cohesive and formational energies
--------------- Summary of changes ----------------
+Since the new manuscript is a combination of manuscripts BC11912 and
+BA11443, the following summary of changes mainly contains the
+construction of the new manuscript by text blocks of previous
+manuscripts. Please let me know if a more detailed summary of changes
+is required.
+
+The title of the new manuscript is that of BC11912. Thus, stated
+changes apply to this manuscript.
+
+Description:
++ = line added
+- = line removed
+
+Change 1: added/merged parts of the Abstract of BA11443
+
+ from: These aime to clarify ...
+ until: Finally, results of the ...
+
+Change 2: added/merged parts of the Introduction of BA11443
+
+ from: A lot of theoretical work has been done ...
+ until: However, investigations are, first of all, ...
+
+ from: By first-principles atomistic simulations ...
+ until: Furthermore, highly accurate quantum-mechanical ...
+
+Change 3: convergence of BZ sampling and size of the supercell
+
+-Sampling of the Brillouin zone was restricted to the $\Gamma$-point.
+-The defect structures and the migration paths have been modeled in
+ cubic supercells containing 216 Si atoms.
++To reduce the computational effort sampling of the Brillouin zone was
+ restricted to the $\Gamma$-point, which has been shown to yield
+ reliable results\cite{dal_pino93}.
++The defect structures and the migration paths were modelled in cubic
+ supercells with a side length of \unit[1.6]{nm} containing $216$ Si
+ atoms.
++Formation energies and structures are reasonably converged with
+ respect to the system size.
+
+Change 4: only small changes in volume
+
++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.
+
+Change 5: name algorithm used for structural relaxation
+ in DFT calculations
+
++Ionic relaxation was realized by the conjugate gradient algorithm.
+
+Change 6: name reason for reservoir choice
+
++This corresponds to the definition utilized in another study on C
+ defects in Si\cite{dal_pino93} that we compare our results to.
+
+Change 7: CRT not necessarily predicts the minimum energy path
+
++While not guaranteed to find the true minimum energy path, the method
+ turns out to identify reasonable pathways for the investigated
+ structures.
+
+Change 8: added definition and explanation of the binding energy to
+ the methodology section
+
+ from: The binding energy of a defect pair ...
+ until: The interaction strength, i.e. the ...
+
+Change 9: removed Results section
+
+Change 10: added 'Comparison of classical potential and
+ first-principles methods' section
+
++In a first step, quantum-mechanical calculations of defects in Si and
+ respective diffusion processes are compared to classical potential
+ simulations as well as to results from literature.
++Shortcomings of the analytical potential approach are revealed and
+ its applicability is discussed.
+
+Change 11: comprehensive Table including all defects and methods
+
+Change 12: added text on unstable hexagonal Si defect for classical
+ potentials - necessary due to combination of manuscripts!
+
+ from: The hexagonal configuration ...
+ until: While not completely rendering impossible ...
+
+Change 13: added configurations that require spin polarized
+ calculations
+
+ from: Instead of giving an explicit value ...
+ until: No other configuration, within ...
+
+Change 14: 'Carbon mobility' section of BC11912 mapped to 'Mobility of
+ carbon defects' section
+
+Change 15: added 'Quantum-mechanical investigations of defect
+ combinations and related diffusion processes' section
+ corresponding to 'Results' section of BA11443
+
+Change 16: added 'Mobility of silicon defects" section from III A of
+ BA11443
+
+Change 17: added 'Summary' section from 'Discussion' section of
+ BA11443
+
+Change 18: relocate 'Excursus: Competition of C_i and C_s-Si_i' section
+ of BC11912
+
+Change 19: section 'Classical potential calculations on the SiC
+ precipitation in Si' and respective glue text added
+
+ from: The MD technique is used to gain ...
+ until: The approach is follwed and, ...
+
+ content corresponds to 'Results' section of BC11912
+
+Change 20: 'Summary' section added containing parts of 'Discussion and
+ summary' section of BC11912
+
+Change 21: 'Conclusions' section added containing parts of the
+ 'Discussion' section of BA11443 and the 'Discussion and
+ summary' section of BC11912
+
+Change 22: more detailed comparison to experiment added
+
+ starting from: Moreover, results of the MD simulations ...
+
+Change 23: 'Summary' section added containing parts of the 'Summary'
+ section of BA11443 and the 'Discussion and summary' section
+ of BC11912
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