[Pw_forum] Temperature of Raman spectra (Stefano Baroni)

[刘永铎]

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
> 
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> 
> 
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