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

[Yin L. <liy...@gm...>]

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