Re: [Phonopy-users] The effect of LO-TO splitting on gamma point

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

Hi,

Please don't send questions to my name. I have to answer...

Honestly, I can't understand your question. Why can it happen by the
difference of DFPT and finite displacement method?

Togo

On Fri, Jan 29, 2016 at 6:07 AM, Yin Li <liy...@gm...> wrote:
> Dear Prof. Togo,
>
> Thanks for your nice help! I solved the "--nac" problem. Please forgive me
> for my verbose questions.
>
> I have compared the difference in mesh.yaml file between with "--nac" and
> without "--nac". Their difference is very small. And there is no change at
> all when q-point="0.0 0.0 0.0" .  Is it normal when using finite
> displacement method?
> When I employed DFPT to calculate phonon using Quantum Espresso, LO-TO
> splitting correction (using acoustic sum rule) always influences the
> frequency as well as IR intensity more or less especially for the
> low-frequency modes.
>
> Best Regards,
> Yin
> ________________________________
> Dr. Yin Li
> Research Associate
> Department of Biophysics,Medical School, University of Pecs,
> No.12 Szigeti Street, Pecs, H-7624, HUNGARY
> Phone: +36-72-535271/36271
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...