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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>> <br>> Message: 3<br>> Date: Wed, 2 Sep 2009 08:39:04 +0200<br>> From: Stefano Baroni <baroni@sissa.it><br>> Subject: Re: [Pw_forum] Temperature of Raman spectra<br>> To: PWSCF Forum <pw_forum@pwscf.org><br>> Message-ID: <1B8D3293-93F6-45B3-B79B-0263E32468EE@sissa.it><br>> Content-Type: text/plain; charset="gb2312"<br>> <br>> raman spectra depend on temperature through: 1) Bose occupation <br>> factors; 2) the dependence of frequencies on T; 3) the dependence of <br>> polarizabilities and their derivatives on T. I presume that (3) is <br>> very small, and I am not aware of any attempt to account of suche an <br>> effect; 2) is a standard anharmonic effect that can be approximately <br>> accounted for in a number of ways, such as e.g. the quasi-harmonic <br>> approximation; 1) is a trivial application of textbook formulas. HTE - <br>> Stefano B.<br>> <br>> On Sep 2, 2009, at 7:48 AM, ??? wrote:<br>> <br>> > Dear QE users:<br>> ><br>> > Anybody knows how to control the temperature of Raman <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????! ????? <br>> > _______________________________________________<br>> > Pw_forum mailing list<br>> > Pw_forum@pwscf.org<br>> > http://www.democritos.it/mailman/listinfo/pw_forum<br>> <br>> ---<br>> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - <br>> Trieste<br>> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / <br>> stefanobaroni (skype)<br>> <br>> La morale est une logique de l'action comme la logique est une morale <br>> de la pens?e - Jean Piaget<br>> <br>> Please, if possible, don't send me MS Word or PowerPoint attachments<br>> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html<br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> -------------- next part --------------<br>> An HTML attachment was scrubbed...<br>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090902/554fb74f/attachment-0001.htm <br>> <br>> ------------------------------<br>> <br><br><br /><hr />Messenger保护盾2.0，更安全可靠的Messenger聊天！ <a href='http://im.live.cn/safe/' target='_new'>现在就下载！</a></body>
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