[Pw_forum] Vacuum for non-periodic structure

[Anik Mondol]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171129/b6537730/attachment.html>