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

[Eugene <rog...@ho...>]

Dear Dr. Togo,

Thank you very much for the fix. I'll check it out.

Eugene

On 01/24/2016 04:50 AM, Atsushi Togo wrote:
> 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
>>
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>
>