Re: [Phonopy-users] about the symmetry of the super cell

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

Hi,

Firstly, I doubt the bug in symmetry finder (spglib) in phonopy. I've
tried to fix it and some improvement was achieved recently. Could you
try your system again using the latest phonopy?

Togo

On Wed, Aug 25, 2010 at 9:39 AM, Wei Zhou <zd...@gm...> wrote:
>
> Dear  all
>
>            because the unit cell I want to calculate is C2m (space group,
> IT=12), it three angles are alpha,beta,gamma    129.594    129.594
> 48.039 respectivly,
> three lengths of side is 3.715      3.715      7.114 , it is so irregular
> that  I want to use the phonopy parameters- MATDIM to construct a regular
> supecell
> that is  MATDIM = -2 -2 -1  2  0  2 -1 -1  2
> then when use phonopy to construct the supercell, the symmetry is changed to
> C2, and many more displacements are producted.
> then I feel puzzled.
>           any other question is ; if the unit cell is irregular,  then how I
> construct the supercell?
> any help will be appreciated
> best regards
>
>
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zd...@gm...
>
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-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz...@gm...