Yambo Community Forum

Dear all,

I want to use the PBE0 wave functions calculated by QE as the input file for GW. Currently, I'm facing a problem. My system is a two-dimensional hexagonal lattice system. If I use CUTGeo = "slab z" when calculating GW, then what should be set for exxdiv_treatment in the previous QE calculation? It seems that I haven't found a suitable setup for the hexagonal lattice structure.

Best,
sunxl

Dear sunxl,

right, for non-orthogonal crystal it seems there is not a compatible way for exxdiv_treatment in QE.
What you can try is:
1. place your system in an orthorombic cell (you need more atoms per cell) and set vcut_ws in QE and "ws z" in Yambo
2. Use a different hybrid as GAU-PBE which does not need a particular treatment as it is not divergent

Best,

Daniele