testing convergence of gap obtained using GW w.r.t parameter
Posted: Tue Nov 05, 2019 12:40 pm
Dear developers,
Inorder to converge the gap from GW calculation, Can I choose a particular k point (point at which gap occurs) and bands around the fermi level to check the convergence of the gap with respect to different parameters like BndsRnXp, GbndRnge. While changing these parameters to a higher value, Do I need to do a new DFT calculation for these higher values or simply, I can change in the input file of GW run.
Inorder to converge the gap from GW calculation, Can I choose a particular k point (point at which gap occurs) and bands around the fermi level to check the convergence of the gap with respect to different parameters like BndsRnXp, GbndRnge. While changing these parameters to a higher value, Do I need to do a new DFT calculation for these higher values or simply, I can change in the input file of GW run.