Wrong out-of-plain interpolation of VdW material
Posted: Tue Apr 04, 2023 9:31 am
Hi all,
I am having trouble reproducing the correct phonon dispersion in my EPW calculation. I am doing calculations of a Van der Waals semi-metal and can not reproduce the ph.x phonon dispersion in the kz-direction. I use a 10x6x4 k-point grid and a 5x3x2 q-mesh for both calculations. The wannier interpolation of the electronic band structure is correct but in the phonon dispersion interpolation, I obtain oscillation in the out-of-plain direction (Γ-Z).
Thank you for any suggestions on the issue.
Best regards,
Christoph Emeis
I am having trouble reproducing the correct phonon dispersion in my EPW calculation. I am doing calculations of a Van der Waals semi-metal and can not reproduce the ph.x phonon dispersion in the kz-direction. I use a 10x6x4 k-point grid and a 5x3x2 q-mesh for both calculations. The wannier interpolation of the electronic band structure is correct but in the phonon dispersion interpolation, I obtain oscillation in the out-of-plain direction (Γ-Z).
- phdisp_vcr_532_QE_small.png (108.03 KiB) Viewed 12209 times
- phdisp_vcr_532_EPW_small.png (112.93 KiB) Viewed 12209 times
Best regards,
Christoph Emeis