[Pw_forum] Different number of symmetry operations

David Strubbe dstrubbe at berkeley.edu
Thu Apr 18 21:30:10 CEST 2013


Why are symmetries with fractional translations disabled in supercells?

David Strubbe
MIT

On Fri, Dec 21, 2012 at 8:14 AM, Stefano de Gironcoli <degironc at sissa.it>wrote:

>  in supercells symmetries with fractionary translations are disabled
> if your original cell has FT that could be the reason
>
> stefano
>
>
> On 12/21/2012 01:25 PM, Feng Tian wrote:
>
> Dear QE users and developers,
>                                          I run two calculations of two
> crystal structures with D6h symmetry, but they gave different number of
> symmetry operations. Two crystal structures are unit cell (1*1*1) structure
> and a 4*4*4 supercell expanded by unit cell. The  unit cell and supercell
> give 24 and 12 symmetry operations, respectively.  Does anyone know why?
> Thanks a lot.
>
>
>
> Feng
>
>
>
>
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