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[Mozhgan Amini <mozhganamini@yahoo.com>]

Dear Matthieu,

 

Thanks for your kind help.

I have run my DDB files in response function1-5 for getting anaddb output file, but in the output file I just have lattice constants and displacements for each atom in each direction.

did I do right?

what about symmetry elements?

 

Regards,

mozhgan


--- On Sun, 11/2/08, matthieu verstraete <matthieu.jean.verstraete@gmail.com> wrote:

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
Subject: Re: [abinit-forum] Phonon frequencies and group theory
To: forum@abinit.org
Date: Sunday, November 2, 2008, 9:02 PM

Check the anaddb output file, for the q=0 phonons. It will give you the characters of each of the modes wrt each of the symmetry operations. Then you match those to the character tables of the irreducible representations of the group, and you can assign the A1 E B1 etc...

Matthieu

On Sat, Nov 1, 2008 at 9:58 AM, <mozhganamini@yahoo.com> wrote:

Dear all,

I have done Response Function(1-5) to compute phonon frequencies of PbTiO3 and
I got 15 frequencies.
Could anyone tell me that, is it possible to demonstrate these frequencie in
standard group theory? (gamma= 4A1+5E+B1)
if yes, how can I indicate these frequencies by symmetry elements(A1,E,B1)?

Thanks alot in advance

Best Regards,
Mozhgan Amini

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
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Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500