Re: [Phonopy-users] Spectral function along high symmetry path

[MENZA Z. <men...@gm...>]

Thanks a lot dr.

On Thu, Mar 9, 2023 at 5:35 PM Alex Kent <ake...@gm...> wrote:

> Dear Prof. Togo,
>
> I am attempting to calculate the spectral function using phono3py along
> the high symmetry path. I am interested to produce something like Figure 1
> of this article https://dx.doi.org/10.1088/1361-648X/ac7b01
>
> I wanted to ask if this feature is implemented in the current version of
> phono3py. I tested something like
>
> phono3py --fc3 --fc2 --dim="2 2 3" --dim-fc2="3 3 5" --band="0 0 0 1/2 0
> 0" --mesh 7 7 11 -c POSCAR --nac --q-direction="1 0 0" --gp=0 --spf
>
> but the band options do not make a difference.
>
> Thanks a lot for your time.
>
> Best
> Alex
>
>
>
>
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