Re: [Phonopy-users] mm2 point group character table

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

Hi Eugene,

As far as I see the code, mm2 exists. I tried to test it using the
phonon data at
http://phonondb.mtl.kyoto-u.ac.jp/d005/mp-5777.html?highlight=amm2

My phonopy options are as follows:
phonopy --dim="3 2 2" --irreps="0 0 0" -c POSCAR-unitcell --pa="1 0 0
0 1/2 -1/2 0 1/2 1/2"

and it worked. So my guess is that you might not make the primitive
cell. However, it is very possible that there is the bug (as always!)
that impacts to your case. So please send me your data if it doesn't
work and if you don't my to send the data to me.

Togo

On Tue, Mar 7, 2017 at 5:37 AM, Roginskii Eugene
<rog...@ho...> wrote:
> Dear Dr. Togo,
> I've found the character table for point group mm2 is not implemented,
> thus the irreducible representation problem for space group Amm2 (#38)
> could not be resolved with current version of phonopy (1.11.8). Is it
> possible to add this point group in database in some future? Or maybe I
> have to write a patch myself?
>
> Thank You in advance,
> Eugene Roginskii
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...