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

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

If you just shorted the distance of the focused segment, then it can
be a wrong treatment since your q-point sampling may still run along a
wrong line in reciprocal space.

Togo

On Thu, Jan 28, 2016 at 11:07 PM,  <sba...@un...> wrote:
> Dear Togo,
>
> Thank you for your answer. Actually, I need the same band path to
> compare my band structure with literature. I solved the problem by
> looking in to the previous posts. I used bandplot and implemented
> --segment_scales to have the exact distance between the band segments.
>
> Thanks & Regards,
> Subbu
>
>
> Quoting Atsushi Togo <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...
>>
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>
>
>
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...