Re: [Phonopy-users] Phonon band structure calculation

[kamal w. <wag...@gm...>]

I tried putting my own labels (e.g. G-X-M-G-R-X-M-R) in band.conf file.
my bands are as folows:
BAND = 0.00000000 0.00000000 0.0000000  0.25000000  0.00000000 0.00000000
0.50000000 0.00000000 0.00000000 0.25000000 0.25000000 0.00000000
0.50000000 0.25000000 0.00000000 0.25000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000 0.25000000 0.25000000 0.25000000
0.50000000 0.25000000 0.25000000 0.50000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000.
what wrong am i doing?
Should i use some other keywords? and do i need to modify band.yaml file?

Help would be appreciated.

Best,
Kamal

On Sat, Jun 22, 2019 at 11:45 PM Uma Mahendra Kumar K <uma...@vi...>
wrote:

> You can try like in your band.conf file
>
> BAND_LABELS = X G L  ! please try with your own labels
>
>
> Mahendra
>
>
> ============================
> Dr. Uma Mahendra Kumar
> Asst  Professor of Physics
> School of Advanced Sciences
> VIT University-Vellore 632 014
> Bharat
>
>
> ------------------------------
> *From:* kamal wagle <wag...@gm...>
> *Sent:* Sunday, June 23, 2019 6:47
> *To:* pho...@li...
> *Subject:* Re: [Phonopy-users] Phonon band structure calculation
>
> Thank you so much!
> I also followed the same notes and obtain the phonon band structure plot.
> But, my plot has Frequency on y-axis and wave vector on x-axis but it is
> not showing band levels (high symmetric points such as Gamma, K, X etc). I
> used the tag Band_levels= X, G, M but still it did not come up in the plot.
> Any specific suggestions?
>
> Thank you so much!
>
> Best,
> Kamal
>
> Sent from my iPhone
>
> On Jun 22, 2019, at 7:42 PM, Uma Mahendra Kumar K <uma...@vi...>
> wrote:
>
> Dear Kamal,
>
> please go through the documentation in the following page
>
>   https://atztogo.github.io/phonopy/setting-tags.html#band-labels
>
>
> Mahendra
>
>
> ============================
> Dr. Uma Mahendra Kumar
> Asst  Professor of Physics
> School of Advanced Sciences
> VIT University-Vellore 632 014
> Bharat
>
>
> ------------------------------
> *From:* kamal wagle <wag...@gm...>
> *Sent:* Sunday, June 23, 2019 1:17
> *To:* pho...@li...
> *Subject:* [Phonopy-users] Phonon band structure calculation
>
> Hi,
> I am trying to calculate phonon band structure using phonopy.
> what is the keyword to obtain band path on x-axis label?
>
> Best,
> Kamal
>
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