The second question: yes, you should use the atomic positions from relax calculation, that's why we relax the structure.<br><br><div class="gmail_quote">2013/1/10 Angga Fauzi <span dir="ltr"><<a href="mailto:angga_dito_fauzi@yahoo.com" target="_blank">angga_dito_fauzi@yahoo.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><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: <a href="mailto:angga_dito_fauzi@yahoo.com" target="_blank">angga_dito_fauzi@yahoo.com</a></span></div></div></div><br>_______________________________________________<br>
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Yue-Wen FANG, PhD candidate<br><div><a href="http://clpm.ecnu.edu.cn/" style="font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)" target="_blank">Key Laboratory of Polar Materials and Devices, Ministry of Education</a><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://www.ecnu.edu.cn/english/" target="_blank">East China Normal University</a> </div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
Phone: +86-18321726131</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">I will persist until I succeed!</div></div><div><br></div><div><br></div></div>