<div>Hi,Thank Stefano Baroni for your help so that I can do my work continuously. </div>
<div><br><br> </div>
<div class="gmail_quote">2011/6/24 Stefano Baroni <span dir="ltr"><<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>></span><br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div style="WORD-WRAP: break-word">of course, you can also calculate phonons and study thermal properties in the quasi-harmonic approximation SB
<div>
<div>
<div></div>
<div class="h5"><br>
<div>
<div>bests regards<br></div></div></div></div></div></div></blockquote>
<div> Pine</div>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div style="WORD-WRAP: break-word">
<div>
<div>
<div class="h5">
<div>
<div>On Jun 24, 2011, at 8:17 AM, Layla Martin-Samos wrote:</div><br>
<blockquote type="cite">Hi, with pwscf you can perform Born-Oppenheimer molecular dynamics ---> with temperature. But if you just want eletronic structure of wurtzite and phonons, you set the atomic positions to wurtzite, by hand, relax the atomic positions and the cell, and you are done!<br>
<br>bests regards<br><br>Layla<br><br>
<div class="gmail_quote">2011/6/24 lucking-pine <span dir="ltr"><<a href="mailto:songsong19840614@gmail.com" target="_blank">songsong19840614@gmail.com</a>></span><br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div>Hi,</div>
<div>The first principle is based on 0K. So, I want to ask if I could calculate sturucture of high temperature. Such as, some structure are znic-blend,but it will transform to wurtzite at high temperature. Could I calculate property of wurtzite of these materials using pwscf ? Such as phonon dispersion, thermal properties.</div>
<br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</blockquote></div><br></div></div>
<div><span style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: medium Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px">
<div>
<div style="MARGIN: 0px; FONT-SIZE: 14px"><font size="3"><span style="FONT-SIZE: 12px">---</span></font></div>
<div style="MARGIN: 0px; FONT-SIZE: 14px"><font size="3"><span style="FONT-SIZE: 12px">Stefano Baroni - SISSA</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">&</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">DEMOCRITOS National Simulation Center - Trieste</span></font></div>
<div style="MARGIN: 0px; FONT-SIZE: 14px"><font size="3"><span style="FONT-SIZE: 12px"><a href="http://stefano.baroni.me/" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div>
<div style="MARGIN: 0px; MIN-HEIGHT: 14px; FONT-SIZE: 12px"><br style="FONT-SIZE: 12px"></div>
<div style="MARGIN: 0px; MIN-HEIGHT: 14px; FONT-SIZE: 12px"><span style="FONT-SIZE: 14px">
<div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div>
<div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px"><br></span></font></div></span></div>
<div style="MARGIN: 0px; FONT-SIZE: 14px"><font size="3"><span style="FONT-SIZE: 12px">Please, if possible, don't</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">send me MS Word or PowerPoint attachments</span></font></div>
<div style="MARGIN: 0px; FONT-SIZE: 14px"><font size="3"><span style="FONT-SIZE: 12px">Why? See:</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font color="#0023e9" size="3"><span style="FONT-SIZE: 12px"><a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div>
</div>
<div><font color="#0023e9" size="3"><br></font></div></span><br></div><br></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br></blockquote></div><br>