Re: [Phonopy-users] Dynamical matrix

[Atz T. <atz...@gm...>]

Hi,

It's not implemented in script/phonopy.
The script, phonopy, is just a wrapper of __init__.py. About line 459,
a DynamicalMatrix object is obtained through the Phonopy object. The
class DynamicalMatrix contains force constants, however firstly it is
vacant, i.e., it doesn't possess q-point information. So you have to
set a q-point by

dynamical_matrix.set_dynamical_matrix(q)


Just as a quick hack in the phonopy script,

# Get empty dynamical matrix
dynamical_matrix = phonon.get_dynamical_matrix()
q = [ 0, 0, 0  ] # e.g. Gamma
dynamical_matrix.set_dynamical_matrix( q )
dynamical_matrix.dynamical_matrix_log()
sys.exit(0)

I think you can see the dynamical matrices. Don't forget to re-install
phonopy after the modification if you modify script/phonopy. If you
want an option to see dynamical matrices, I will consider to design
it.

Togo


On Thu, Aug 19, 2010 at 7:16 AM, rezwan rahman <djr...@ya...> wrote:
> Hi
>
> Firstly, sorry about not clarifying the problem. I'm interested in printing
> (instead of plotting) the dynamical matrix in order to analyze it. I am
> working
> on phonon dispersion of Fe. I would like to see the dynamical matrix after
> the
> force constant is calculated. I tried to call the functions
> dynamic_matrix_log()
> and dynamic_matrix in the phonopy script. But I'm having error. So, it will
> be
> really great if there is any way (either command or python script) to call
> the
> functions to print dynamical matrix because the band structure is showing
> some
> spurious bands which are not supposed to be there.
>
>
> Thanks once again
>
> Rezwan
>
>
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-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz...@gm...