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

[FUKUI, H. <fu...@sc...>]

Hello Yin Li,

I suppose you set the single q point "0.0 0.0 0.0" in the calculation.
Please try to set some points along a certain direction, e.g, "1.0 0.0
0.0 0.0 0.0 0.0".

Hiroshi FUKUI

Yin Li wrote on 2016/01/29 6:07:
> 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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