Re: [Phonopy-users] output the data of gruneisen along q-path

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

Hi,

The gruneisen script doesn't support it.

Togo

On Wed, Aug 2, 2017 at 4:57 PM, Hui Wang <hu...@uc...> wrote:

> Dear all phonopy users:
>        I am using phonopy to obtain the gruneisen parameters along high
> symmetry q-path with the following commands:
> ===========
> gruneisen orig plus minus --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2
> 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c POSCAR-unitcell
> ===========
> The results is similar to the results on phonopy website (see attachment).
> I tried to output the data by using parameters --output=“gruneisen.dat”,
> but failed to obtain the data. Do you how to output the data in order to
> plot by Origin? Thanks.
>
> Best
> Hui
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...