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How big should a defected supercell be? DFT

  1. Jan 25, 2016 #1
    When studying defects using plane-wave basis density functional theory, it is necessary to ensure that the size of the supercell in which the defect is located is large enough to ensure that there is no interaction between the defect in question, and the periodically repeated defects that are a part of the analysis.

    One could simply increase the size of the supercell until convergence in final energy, but I know for certain that there is a way of approximating this by making use of Blochs Theorem, but I cannot for the life of me remember how to figure this out.

    Can anyone offer guidance on this? Many thanks
  2. jcsd
  3. Jan 30, 2016 #2
    Thanks for the post! This is an automated courtesy bump. Sorry you aren't generating responses at the moment. Do you have any further information, come to any new conclusions or is it possible to reword the post?
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