[Pw_forum] Vacuum for non-periodic structure

Anik Mondol anikmondol1206 at gmail.com
Wed Nov 29 06:28:29 CET 2017


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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