<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span><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: 12pt; background-color: transparent;"><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; background-color: transparent;">I am trying to run relax calculation for my ZnO system. There are something I want to ask.</div><div style="background-color: transparent;"><ol style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; padding-left: 40px; margin: 1em 0px;"><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 style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;">My input file is below.</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><br></div><div><div> &CONTROL</div><div> title = 'ZnO' ,</div><div> calculation = 'relax',</div><div> outdir = '$TMP_DIR' ,</div><div> pseudo_dir =
'$PSEUDO_DIR' ,</div><div> prefix = 'ZnO',</div><div> wf_collect = .true.</div><div> tprnfor = .true.</div><div> forc_conv_thr = 1.0d-3</div><div> /</div><div> &SYSTEM</div><div> ibrav = 4, </div><div> celldm(1) = 12.998 ,</div><div> celldm(3) = 1.625 ,</div><div> nat = 32,</div><div> ntyp
= 2,</div><div> ecutwfc = 30.0,</div><div> occupations = 'smearing',</div><div> smearing = 'mv',</div><div> degauss = 0.02,</div><div> nspin = 2,</div><div> starting_magnetization(1) = 0.0,</div><div> /</div><div> &ELECTRONS</div><div> mixing_beta = 0.62</div><div> conv_thr = 1.0d-3</div><div> /</div><div> &IONS</div><div> ion_dynamics = 'bfgs',</div><div>
ion_positions = 'default',</div><div> phase_space = 'full',</div><div> pot_extrapolation = 'atomic',</div><div> wfc_extrapolation = 'none',</div><div> remove_rigid_rot = .false.</div><div> /</div><div>ATOMIC_SPECIES</div><div> Zn 65.38000 Zn.pbe-van.UPF</div><div> O 15.99900 O.pbe-van_ak.UPF</div><div>ATOMIC_POSITIONS crystal </div><div> Zn 0.166666600 0.333333300 0.000000000</div><div> O 0.166666600 0.333333300 0.189600000 </div><div> Zn 0.333333300 0.166666600 0.250000000 </div><div>
O 0.333333300 0.166666600 0.439600000 </div><div> Zn 0.666666600 0.333333300 0.000000000 </div><div> O 0.666666600 0.333333300 0.189600000 </div><div> Zn 0.833333300 0.166666600 0.250000000 </div><div> O 0.833333300 0.166666600 0.439600000 </div><div> Zn 0.166666600 0.833333300 0.000000000 </div><div> O 0.166666600 0.833333300 0.189600000 </div><div> Zn 0.333333300 0.666666600 0.250000000
</div><div> O 0.333333300 0.666666600 0.439600000 </div><div> Zn 0.666666600 0.833333300 0.000000000 </div><div> O 0.666666600 0.833333300 0.189600000 </div><div> Zn 0.833333300 0.666666600 0.250000000 </div><div> O 0.833333300 0.666666600 0.439600000 </div><div> Zn 0.166666600 0.333333300 0.500000000 </div><div> O 0.166666600 0.333333300 0.689600000 </div><div> Zn 0.333333300 0.166666600
0.750000000 </div><div> O 0.333333300 0.166666600 0.939600000 </div><div> Zn 0.666666600 0.333333300 0.500000000</div><div> O 0.666666600 0.333333300 0.689600000 </div><div> Zn 0.833333300 0.166666600 0.750000000 </div><div> O 0.833333300 0.166666600 0.939600000 </div><div> Zn 0.166666600 0.833333300 0.500000000 </div><div> O 0.166666600 0.833333300 0.689600000 </div><div> Zn 0.333333300 0.666666600
0.750000000 </div><div> O 0.333333300 0.666666600 0.939600000 </div><div> Zn 0.666666600 0.833333300 0.500000000 </div><div> O 0.666666600 0.833333300 0.689600000 </div><div> Zn 0.833333300 0.666666600 0.750000000 </div><div> O 0.833333300 0.666666600 0.939600000 </div><div>K_POINTS automatic</div><div> 12 12 8 0 0 0</div><div><br></div></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;">Thank you very much for your attention.</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size:
12pt;"><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;">Regards,</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;">Angga</div></div></span></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>