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

[<sba...@un...>]

Dear Prof. Togo,

I didn't shortened the distance between the segments. I calculated the  
distance between segements and I used them with bandplot exactly as:

BAND = 0 0 0  1/2 0 1/2  3/8 3/8 3/4  0 0 0  1/2 1/2 1/2
SEGMENT_SCALES = 0.707 0.467 0.918 0.866
BAND_LABELS = \Gamma  X  K  \Gamma  L

The distance between X and K must be smaller when compared with other  
segments. But if I plot bandstructure using phonopy (phonopy -p  
band.conf), the distance between X and K is assumed to be larger. So,  
I used bandplot with --segment_scales option. Please let me know if I  
am doing in the right way or not. I attached a picture which is  
illustrating the difference between the two ways.


Thanks & Regards,
Subbu


Quoting Atsushi Togo <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...
>
> ------------------------------------------------------------------------------
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