Yambo Community Forum

Dear all,
I have been trying to calculate the electronic structure of a heterostructure composed of two semiconducting materials. However, I am getting some quite unusual results. The DFT band gap is larger than the GW band gap. What could be the isuue with it?

Dear Dhanjit,

you have a problem in the interpolation of the bands.
In order to check the gap, refers to the report/output to look at the points that have been calculated and not to the interpolation that is providing you odd results as evident for the unphysical oscillations.

For interpolating, I suggest you to use yambopy if ypp is having problem.

Best,

Daniele

Dear Daniele,
Thank you for your swift reply. I will try to use yambopy.