Re: [Phonopy-users] about gruneisen.yaml

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

Hi,

If you can write a script, you can order them by yourself. But you
will have a trouble about band connection.

Togo

On Wed, Aug 2, 2017 at 6:01 PM, Hui Wang <hu...@uc...> wrote:
> Dear phonopy users:
>       I noticed that in gruneisen calculation, neighboring q-points in each band segment are connected considering their phonon symmetry to treat band crossing correctly, so that the phonon frequencies may not be ordered in gruneisen.yaml.
>       My question is that since the phonon frequencies are not ordered in gruneisen.yaml, how to obtain the mode dependent gruneisen parameters (such as gruneisen for eachTA, LA, TO, LO) if one want to write a script to process the data? Thanks a lot, looking forward to your reply.
>
> Best
> Hui
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...