GWband

[sunxl]

Dear all，

My system is a one-dimensional chain placed on an orthogonal lattice, and the Coulomb cutoff is performed using ws. After successfully calculating the GW band structure, I used ypp for post-processing to obtain the interpolated band structure. I found that the GW band structure always appeared as many waves. The comparison diagram of DFT and GW band structures is attached. I wonder what the reason is? Could it be caused by the ypp post-processing? When using ypp for post-processing, why does the DFT result appear to be smoother? Or is it due to some other possible underlying causes?

Best，
sunxl

[Daniele Varsano]

Dear Sunxl,

I cannot see the attachments anyway that's quite common and yes, it is an interpolation problem.
I suggest you to you use yambopy to perform the interpolation and see if solves the problem.

Best,

Daniele

[sunxl]

Dear Daniele,

I'm so sorry, but I forgot to attach the file. I have uploaded it now. Afterwards, I will use yambopy as you suggested to see how it turns out. Thank you very much!

Best,
sunxl