<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Abalore,<br><br>I suppose, what you really need are <br>1. Reading any textbook on solid state physics<br>2. Learning example files (download from QE web-site).<br><br>Please do simple tests before starting a large job. Only in this way you can understand what you are doing, i.e. you can understand how parameters you assign affect on results. <br><br>As concerns atomic positions, either search on Internet or have a look at <br><span><a target="_blank" href="">http://cst-</a><a target="_blank" href="http://">www.nrl.navy.mil/lattice></a></span><br><br>Good luck!<br><br>Bests,<br>Eyvaz. <br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics
Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Abolore Musari <abmus007@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Sat, January 1, 2011 10:21:55 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] atomic positions<br></font><br>
Pls this is not sufficient for me what I really need is how they got the following values for Si O atoms in their x-position y-position z-position<br>O 3.0 14.8 1.2<br>O 7.2 6.8 1.0<br>O 2.0 6.0 4.7<br>O 6.5 14.0 4.8<br>O 4.0 11.2 7.9<br>
O 9.0 3.2 8.0<br>O 3.9 4.8 9.1<br>O 8.6 12.8 9.1<br>O 3.2 1.2 5.5<br>O 7.8 9.3 5.5<br>O 2.0 10.0 2.0<br>O 6.5 2.0 2.0<br>Si 0.3 8.0 3.4<br>Si 5.0 0.0 3.4<br>Si 2.1 12.2 -0.0<br>Si 6.7 4.2 -0.0<br>Si 2.2 3.8 6.8<br>Si 7.0 11.8 6.8<br>
Pls I would appreciate a more elaborate explanation.<br><br>Thanks<br><br>Abdul ganiy Musari<br>Dept Of Physics<br>University of Ibadan<br>Nigeria.<br><div class="gmail_quote">On Sat, Jan 1, 2011 at 11:34 AM, Duy Le <span dir="ltr"><<a rel="nofollow" ymailto="mailto:ttduyle@gmail.com" target="_blank" href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">I believe that you can find detailed description here<br><span>
<a target="_blank" href="http://www.quantum-espresso.org/input-syntax/INPUT_PW.html">http://www.quantum-espresso.org/input-syntax/INPUT_PW.html</a></span><br>
--------------------------------------------------<br>
Duy Le<br>
PhD Student<br>
Department of Physics<br>
University of Central Florida.<br>
<br>
"Men don't need hand to do things"<br>
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<br>
On Sat, Jan 1, 2011 at 4:26 AM, Abolore Musari <<a rel="nofollow" ymailto="mailto:abmus007@gmail.com" target="_blank" href="mailto:abmus007@gmail.com">abmus007@gmail.com</a>> wrote:<br>
> Dear QE User,<br>
> I need help concerning the atomic positions to compute the band structure of<br>
> materials am working on. Pls take Sio2 in the examples file as an example.<br>
> pls i need u to explain in details how the atomic positions of the elements<br>
> of sio2 are gotten so that I can apply the same method to get mine. Pls I<br>
> really need a detailed explanation<br>
> Thanks and happy new year to all<br>
><br>
> Abolore Abdulganiy<br>
> Dept of physics<br>
> University of ibadan, Nigeria<br>
><br>
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