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
On Sep 2, 2009, at 9:20 AM, ??? wrote: > 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 anha rmonic 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 > > > > ------------------------------ > > > > > Messenger???2.0???????Messenger??? ?????? > _______________________________________________ > 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/20090902/762970d2/attachment-0001.htm
