Dear Users, I am doing a DFT calculation of GaN nanowires, While designing the nanowire (approximately 10 A diameter) , I had added around 10 A of vacuum on x and y direction. Now I have performed a vc-relax calculation before band calculation, the cell volume has shrunk . The vacuum has decreased . Now to make sure the results don't be affected by the identical replicas , at least how much vacuum is needed ? Now, that the vacuum has shrunk, will that impose any effect on results in this respects. I mean, How can I be sure this vacuum is enough?
Mondol Anik Kumar Bangladesh University of Engineering and Technology
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