<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Phonon calculations always assume T=0 in QE (as it should be clear from the theory that is implemented in the codes, which I assume should be known to those who use the code). Unless, you are aiming at calculating the raman spectrum of a liquid, but in this case, I would beg you to be more specific in your question. Stefano B<div> <br><div><div>On Sep 2, 2009, at 9:20 AM, 刘永铎 wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div class="hmmessage" style="font-size: 10pt; font-family: Verdana; ">Thanks, but my question is still not answered.<br>I am asking, how to control the temperature when one use Quantum Espresso (by a tag or something?), what is the default setting of QE on Raman spectra calculation?<br><br>best<br><br>Yongduo Liu<br><br>UCLA<br>MSE<br><br><br>><span class="Apple-converted-space"> </span><br>> Message: 3<br>> Date: Wed, 2 Sep 2009 08:39:04 +0200<br>> From: Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>><br>> Subject: Re: [Pw_forum] Temperature of Raman spectra<br>> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> Message-ID: <<a href="mailto:1B8D3293-93F6-45B3-B79B-0263E32468EE@sissa.it">1B8D3293-93F6-45B3-B79B-0263E32468EE@sissa.it</a>><br>> Content-Type: text/plain; charset="gb2312"<br>><span class="Apple-converted-space"> </span><br>> raman spectra depend on temperature through: 1) Bose occupation<span class="Apple-converted-space"> </span><br>> factors; 2) the dependence of frequencies on T; 3) the dependence of<span class="Apple-converted-space"> </span><br>> polarizabilities and their derivatives on T. I presume that (3) is<span class="Apple-converted-space"> </span><br>> very small, and I am not aware of any attempt to account of suche an<span class="Apple-converted-space"> </span><br>> effect; 2) is a standard anha rmonic effect that can be approximately<span class="Apple-converted-space"> </span><br>> accounted for in a number of ways, such as e.g. the quasi-harmonic<span class="Apple-converted-space"> </span><br>> approximation; 1) is a trivial application of textbook formulas. HTE -<span class="Apple-converted-space"> </span><br>> Stefano B.<br>><span class="Apple-converted-space"> </span><br>> On Sep 2, 2009, at 7:48 AM, ??? wrote:<br>><span class="Apple-converted-space"> </span><br>> > Dear QE users:<br>> ><br>> > Anybody knows how to control the temperature of Raman<span class="Apple-converted-space"> </span><br>> > spectra calculation? Is it 0 k by default?<br>> ><br>> > best<br>> ><br>> ><br>> > Yongduo Liu<br>> ><br>> > University of California, Los Angeles<br>> ><br>> > MSE<br>> ><br>> > ??+??+?? ??????,??MSN????! ?????<span class="Apple-converted-space"> </span><br>> > _______________________________________________<br>> > Pw_forum mailing list<br>> ><span class="Apple-converted-space"> </span><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> ><span class="Apple-converted-space"> </span><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><span class="Apple-converted-space"> </span><br>> ---<br>> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -<span class="Apple-converted-space"> </span><br>> Trieste<br>><span class="Apple-converted-space"> </span><a href="http://stefano.baroni.me">http://stefano.baroni.me</a><span class="Apple-converted-space"> </span>[+39] 040 3787 406 (tel) -528 (fax) /<span class="Apple-converted-space"> </span><br>> stefanobaroni (skype)<br>><span class="Apple-converted-space"> </span><br>> La morale est une logique de l'action comme la logique est une morale<span class="Apple-converted-space"> </span><br>> de la pens?e - Jean Piaget<br>><span class="Apple-converted-space"> </span><br>> Please, if possible, don't send me MS Word or PowerPoint attachments<br>> Why? See:<span class="Apple-converted-space"> </span><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>><span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><br>> -------------- next part --------------<br>> An HTML attachment was scrubbed...<br>> URL:<span class="Apple-converted-space"> </span><a href="http://www.democritos.it/pipermail/pw_forum/attachments/20090902/554fb74f/attachment-0001.htm">http://www.democritos.it/pipermail/pw_forum/attachments/20090902/554fb74f/attachment-0001.htm</a><span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><br>> ------------------------------<br>><span class="Apple-converted-space"> </span><br><br><br><hr>Messenger保护盾2.0，更安全可靠的Messenger聊天！<span class="Apple-converted-space"> </span><a href="http://im.live.cn/safe/" target="_new">现在就下载！</a>_______________________________________________<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">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div></span></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>