HiInstead of using "Cell_dofree" for "all" use it only in your periodic
direction (z for example).
Regards
David
On Wednesday, November 29, 2017, 10:48:55 AM GMT+3:30, Anik Mondol
<[email protected]> wrote:
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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