Thanks, but my question is still not answered. 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?
best Yongduo Liu UCLA MSE > > Message: 3 > Date: Wed, 2 Sep 2009 08:39:04 +0200 > From: Stefano Baroni <baroni at sissa.it> > Subject: Re: [Pw_forum] Temperature of Raman spectra > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1B8D3293-93F6-45B3-B79B-0263E32468EE at sissa.it> > Content-Type: text/plain; charset="gb2312" > > raman spectra depend on temperature through: 1) Bose occupation > factors; 2) the dependence of frequencies on T; 3) the dependence of > polarizabilities and their derivatives on T. I presume that (3) is > very small, and I am not aware of any attempt to account of suche an > effect; 2) is a standard anharmonic effect that can be approximately > accounted for in a number of ways, such as e.g. the quasi-harmonic > approximation; 1) is a trivial application of textbook formulas. HTE - > Stefano B. > > On Sep 2, 2009, at 7:48 AM, ??? wrote: > > > Dear QE users: > > > > Anybody knows how to control the temperature of Raman > > spectra calculation? Is it 0 k by default? > > > > best > > > > > > Yongduo Liu > > > > University of California, Los Angeles > > > > MSE > > > > ??+??+?? ??????,??MSN????! ????? > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - > Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale > de la pens?e - Jean Piaget > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090902/554fb74f/attachment-0001.htm > > > ------------------------------ > _________________________________________________________________ MSN????????MSN??????????? http://10.msn.com.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090902/e1d8007b/attachment.htm
