Re: [Phonopy-users] treat the phonon as a primitive cell

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

Hi,

If you are fine that similar to fropho, you run with --symmetry in
phonopy, and can find PPOSCAR that is a primitive cell. You can
recover PRIMITIVE_AXIS values from lattice parameters of PPOSCAR and
the original cell.
I have currently no plan to implement the same option as that of fropho.

Togo

On Fri, Nov 1, 2013 at 12:25 PM, Li Zhu <zl...@ca...> wrote:
> Dear Atsushi Togo,
>
> I have used fropho before, and the primitive cell can be automatically
> determined when an input cell is not a primitive cell (PRIMITIVE = .TRUE.).
>
> However, this PRIMITIVE tag seems is not available in phonopy. Is there any
> plan to realize this feature?
>
> Best regards,
> Li
>
> --
>  Li Zhu (朱黎), PhD candidate
>  State Key Laboratory of Superhard Materials, Jilin University, China
>
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-- 
Atsushi Togo
http://atztogo.github.com/
atz...@gm...