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

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

Hi,

I don't recommend you to use band structure feature if you understand
it. Just collecting freqnecies at q-points and connecting them by
yourself, then you will realize what is the problem. If you will not,
then please ask to your colleagues, or please read the international
table of crystallography volume B.

Togo

On Fri, Jan 29, 2016 at 12:04 AM,  <sba...@un...> wrote:
> 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
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------------
>>>>> Site24x7 APM Insight: Get Deep Visibility into Application Performance
>>>>> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
>>>>> Monitor end-to-end web transactions and take corrective actions now
>>>>> Troubleshoot faster and improve end-user experience. Signup Now!
>>>>> http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140
>>>>> _______________________________________________
>>>>> Phonopy-users mailing list
>>>>> Pho...@li...
>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Atsushi Togo
>>>> Elements Strategy Initiative for Structural Materials, Kyoto university
>>>> E-mail: atz...@gm...
>>>>
>>>>
>>>> ------------------------------------------------------------------------------
>>>> Site24x7 APM Insight: Get Deep Visibility into Application Performance
>>>> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
>>>> Monitor end-to-end web transactions and take corrective actions now
>>>> Troubleshoot faster and improve end-user experience. Signup Now!
>>>> http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140
>>>> _______________________________________________
>>>> Phonopy-users mailing list
>>>> Pho...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Site24x7 APM Insight: Get Deep Visibility into Application Performance
>>> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
>>> Monitor end-to-end web transactions and take corrective actions now
>>> Troubleshoot faster and improve end-user experience. Signup Now!
>>> http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140
>>> _______________________________________________
>>> Phonopy-users mailing list
>>> Pho...@li...
>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
>>
>>
>>
>> --
>> Atsushi Togo
>> Elements Strategy Initiative for Structural Materials, Kyoto university
>> E-mail: atz...@gm...
>>
>>
>> ------------------------------------------------------------------------------
>> Site24x7 APM Insight: Get Deep Visibility into Application Performance
>> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
>> Monitor end-to-end web transactions and take corrective actions now
>> Troubleshoot faster and improve end-user experience. Signup Now!
>> http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>
>
>
>
> ------------------------------------------------------------------------------
> Site24x7 APM Insight: Get Deep Visibility into Application Performance
> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
> Monitor end-to-end web transactions and take corrective actions now
> Troubleshoot faster and improve end-user experience. Signup Now!
> http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...