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

[<hz...@ni...>]

yes,it is direction dependent.

"FUKUI, Hiroshi" <fu...@sc...>编写：

>
>发件人：FUKUI, Hiroshi
>收件人：pho...@li...;
>抄送：
>主题：Re: [Phonopy-users] The effect of LO-TO splitting on gamma point
>-------------------------------------------------
>Hello Yin Li,
>
>I suppose you set the single q point &quot;0.0 0.0 0.0&quot; in the calculation.
>Please try to set some points along a certain direction, e.g, &quot;1.0 0.0
>0.0 0.0 0.0 0.0&quot;.
>
>Hiroshi FUKUI
>
>Yin Li wrote on 2016/01/29 6:07:
>&gt; Dear Prof. Togo,
>&gt; Thanks for your nice help! I solved the &quot;--nac&quot; problem. Please forgive 
>&gt; me for my verbose questions.
>&gt; I have compared the difference in mesh.yaml file between with &quot;--nac&quot; 
>&gt; and without &quot;--nac&quot;. Their difference is very small. And there is no 
>&gt; change at all when q-point=&quot;0.0 0.0 0.0&quot; .  Is it normal when 
>&gt; using finite displacement method?
>&gt; When I employed DFPT to calculate phonon using Quantum Espresso, LO-TO 
>&gt; splitting correction (using acoustic sum rule) always influences the 
>&gt; frequency as well as IR intensity more or less especially for the 
>&gt; low-frequency modes.
>&gt; Best Regards,
>&gt; Yin
>&gt; ------------------------------------------------------------------------
>&gt; Dr. Yin Li
>&gt; Research Associate
>&gt; Department of Biophysics,Medical School, University of Pecs,
>&gt; No.12 Szigeti Street, Pecs, H-7624, HUNGARY
>&gt; Phone: +36-72-535271/36271
>&gt; 
>&gt; 
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