<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div>Hi</div><div>Instead of using "Cell_dofree" for "all" use it only in your periodic direction (z for example).<br></div><div><br></div><div><br></div><div class="ydp32155b42signature">Regards<br> <br> David</div></div>
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On Wednesday, November 29, 2017, 10:48:55 AM GMT+3:30, Anik Mondol <anikmondol1206@gmail.com> wrote:
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<div><div id="ydpf7dc1debyiv3663859244"><div dir="ltr"><div><div><div>Dear Users,<br></div>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?<br><br></div>Mondol Anik Kumar <br></div>Bangladesh University of Engineering and Technology <br></div></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" rel="nofollow" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="nofollow" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></div>
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