Re: [Phonopy-users] Irreducible representations for point group 2/m

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

Hi,

There is a bug in printing character tables in phonopy-1.10. If you
hit this bug, it is fixed in a git version. You can test this version
by

% git clone https://github.com/atztogo/phonopy.git
% cd phonopy
% git checkout 357fea665b351d824d16238f3c6f24dd755d773c
% rm -fr lib build
And follow the installation procedure of phonopy.

If you are not unsure which git version you are in, you may see
something like the following by

% git branch
* (detached from 357fea6)
  develop
  master

In addition I found the rotation matrix set of 2/m was incorrect. This
was also fixed.

One note that you probably know: In the case of your C centring
crystal, you need to specify PRIMITIVE_AXIS together with IRREPS to
make sure it as a primitive cell. This could be done on the phonopy
side, but it's not done so.

Togo

On Sun, Jan 24, 2016 at 2:22 AM, Eugene <rog...@ho...> wrote:
> Dear Dr. Togo,
>
> I have found that irreducible representations is not available for space
> group   C2/c (15). The PHONOPY reply is:
> Spacegroup: C2/c (15)
> Database for this point group is not prepared.
>
> I'm using version 1.10.0 of PHONOPY package. Is it possible to add
> support for SG #15, or at least is it possible to plot character table
> for each phonon mode?
>
>
> Best wishes,
> Eugene
>
> ------------------------------------------------------------------------------
> Site24x7 APM Insight: Get Deep Visibility into Application Performance
> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
> Monitor end-to-end web transactions and take corrective actions now
> Troubleshoot faster and improve end-user experience. Signup Now!
> http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...