<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">Dear Nazari,<br><br>Thank you for your answer. I want to ask again.<br><ol><li>According to your answer for my first question, since my system is ZnO, which is a semiconductor, then I use occupations = 'fixed'. How if my system is TM-doped ZnO? Should I use occupations = 'fixed' again or I replace it with occupations = 'smearing'?</li><li>According to your answer for my second question, is it means that after my relax calculation is done, I can directly run nscf calculation to calculate band structure or I have to run scf calculation first and then nscf calculation?</li></ol><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Regards,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new
york,times,serif; background-color: transparent; font-style: normal;"><span>Angga</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span><br></span></div><div><span style="font-weight:bold;font-family:arial, helvetica, sans-serif;">Angga Dito Fauzi</span></div><div><span style="font-family:arial, helvetica, sans-serif;">Undergraduate Student</span></div><div><span style="font-family:arial, helvetica, sans-serif;">Department of Physics, Faculty of Mathematics and Natural Sciences</span></div><div><span style="font-family:arial, helvetica, sans-serif;">Universitas Indonesia, Depok 16424, Indonesia</span></div><div><span style="font-family:arial, helvetica, sans-serif;">Phone: +628124139348</span></div><div><span style="font-family:arial, helvetica, sans-serif;">Email: angga_dito_fauzi@yahoo.com</span></div><div><br></div> <div
style="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;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">Dari:</span></b> "nazari@iasbs.ac.ir" <nazari@iasbs.ac.ir><br> <b><span style="font-weight: bold;">Kepada:</span></b> Angga Fauzi <angga_dito_fauzi@yahoo.com>; PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Dikirim:</span></b> Kamis, 10 Januari 2013 15:18<br> <b><span style="font-weight: bold;">Judul:</span></b> Re: [Pw_forum] Relax Calculation for ZnO<br> </font> </div> <br><div id="yiv810235053">> Dear all QE users, <br>> <br>> I am trying to run relax
calculation for my ZnO system. There are <br>> something I want to
ask. <br>> 1. In running relax calculation, what occupations should I
use? I am <br>> trying to use occupations = 'tetrahedra', but it
doesn't work. I am <br>> afraid if I use occupations = 'smearing', my
result calculation doesn't <br>> valid since ZnO is a semiconductor,
not a metal. <br><br> For semiconductor
occupations=fixed<br>> <br>> 2. After my relax calculation is
done, should I run a scf calculation <br>> again with atomic
positions I get from relax calculation? <br> <br> For what?<br> <br>> I also attach my
input file. Thank you very much for your attention. <br>> <br>>
Regards, <br>> Angga <br>> <br>> Angga Dito Fauzi
<br>> Undergraduate Student <br>> Department of Physics, Faculty
of Mathematics and Natural Sciences <br>> Universitas Indonesia,
Depok 16424, Indonesia <br>> Phone: +628124139348 <br>> Email:
angga_dito_fauzi@yahoo.com <br>> -- <br>> This message has been
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