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The above paper has now been assessed by our referees. The referee has raised important points which require clarification before we can proceed, and major amendments are required. I am enclosing these comments below for your attention.

If you feel that you can overcome or refute the criticism, you may resubmit to Computational Materials Science. In such a case, I would like to stress that each of the referees' comments should be considered  and it would be very useful if you could also detail in a covering letter how you have answered each point.
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