<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><span>Dear all QE users,</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span><br></span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal;">I am trying to run relax calculation for my ZnO system. There are something I want to ask.</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><ol><li><span style="background-color: transparent;">In running relax calculation, what occupations should I use? I
am trying to use occupations = 'tetrahedra', but it doesn't work. I am afraid if I use occupations = 'smearing', my result calculation doesn't valid since ZnO is a semiconductor, not a metal.</span><br></li><li><span style="background-color: transparent;">After my relax calculation is done, should I run a scf calculation again with atomic positions I get from relax calculation?</span></li></ol><div>I also attach my input file. Thank you very much for your attention.</div><div><br></div><div>Regards,</div><div>Angga</div></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> </div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><span style="font-weight: bold; font-family: arial, helvetica, sans-serif;">Angga Dito Fauzi</span></div><div style="font-family: 'times new roman', 'new
york', times, serif; font-size: 12pt;"><span style="font-family: arial, helvetica, sans-serif;">Undergraduate Student</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><span style="font-family: arial, helvetica, sans-serif;">Department of Physics, Faculty of Mathematics and Natural Sciences</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><span style="font-family: arial, helvetica, sans-serif;">Universitas Indonesia, Depok 16424, Indonesia</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><span style="font-family: arial, helvetica, sans-serif;">Phone: +628124139348</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><span style="font-family: arial, helvetica, sans-serif;">Email: angga_dito_fauzi@yahoo.com</span></div></div></body></html>