Re: [Phonopy-users] Distance between coordinates in bandstructure

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

You should look for symmetrically equivalent point of (0 1/2 1/2)
closest to (3/8 3/4 3/8). If you have to cross the Brillouin zone,
then you may need to use "," to jump between adjacent Brillouin zones.

Togo

On Thu, Jan 28, 2016 at 3:04 PM,  <sba...@un...> wrote:
>
> Hello Phonopy users,
>
> I am new to phonopy. I am trying to plot band structure by using the
> following band.conf file
>
> DIM = 3 3 3
> BAND = 0 0 0  0 1/2 1/2  3/8 3/4 3/8  0 0 0  1/2 1/2 1/2
> BAND_LABELS = \Gamma  X  K  \Gamma  L
> BAND_POINTS = 301
>
> The distance between X and K points must be small in the band structure. But
> it seems it is not. I attached the picture. How can I manipulate the
> distances between coordinates? Please let me know.
>
> Thanks & Regards,
> Subbu
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...