[Pw_forum] vibrational frequencies

[Jonas Baltrusaitis]

I see the problem now. I am so used to calculating Hessian upon each atom displacement in non-plane wave type calculations. Are there any examples on how to setup calculations to eventually get IR frequencies?

JOnas


--- On Sun, 1/18/09, j.antonio.montoya at gmail.com <j.antonio.montoya at gmail.com> wrote:

> From: j.antonio.montoya at gmail.com <j.antonio.montoya at gmail.com>
> Subject: Re: [Pw_forum] vibrational frequencies
> To: jasius_1 at yahoo.com, "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Sunday, January 18, 2009, 3:23 PM
> Dear Jonas,
> 
> From the phonon calculation you can automatically get the
> IR and Raman active frequencies, and with a bit more of
> effort also the intensities.
> 
> If you don't know the relation between phonons and the
> frequencies you are looking for, please read a book on solid
> state physics, or in IR spectroscopy.
> 
> Javier Montoya
> CIW, DC 20015
> USA
> Sent via BlackBerry by AT&T
> 
> -----Original Message-----
> From: Jonas Baltrusaitis <jasius_1 at yahoo.com>
> 
> Date: Sun, 18 Jan 2009 14:27:29 
> To: PWSCF Forum<pw_forum at pwscf.org>; lan
> haiping<lanhaiping at gmail.com>
> Subject: Re: [Pw_forum] vibrational frequencies
> 
> 
> Well, I did my homework but couldn't find anything
> about calculating vibrational frequencies (infrared
> spectrum). Only phonon frequencies... IAny clues?
> 
> JOnas Baltrusaitis
> University of IOwa
> 
> 
> --- On Sat, 1/17/09, lan haiping
> <lanhaiping at gmail.com> wrote:
> 
> > From: lan haiping <lanhaiping at gmail.com>
> > Subject: Re: [Pw_forum] vibrational frequencies
> > To: jasius_1 at yahoo.com, "PWSCF Forum"
> <pw_forum at pwscf.org>
> > Date: Saturday, January 17, 2009, 9:40 PM
> > Hi,
> > Please take a look at www.quantum-espresso.org or the
> > userguide along with
> > the QE package.
> > A simple answer is "Yes"!
> > 
> > And please supply your affiliation!
> > 
> > best
> > 
> > On Sun, Jan 18, 2009 at 1:36 PM, Jonas Baltrusaitis
> > <jasius_1 at yahoo.com>wrote:
> > 
> > > Can pwscf calculate vibrational frequencies
> (IR)?
> > >
> > >
> > >
> > > _______________________________________________
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> > > Pw_forum at pwscf.org
> > >
> http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> > 
> > 
> > 
> > -- 
> > Hai-Ping Lan
> > Department of Electronics ,
> > Peking University , Bejing, 100871
> > lanhaiping at gmail.com, hplan at pku.edu.cn
> 
> 
>       
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