[Pw_forum] Vacuum for non-periodic structure

[David Foster]

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 <anikmondol1206 at gmail.com> 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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