[Pw_forum] vibrational frequencies

[j.antonio.montoya at gmail.com]

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)?
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > 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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