GW corrections of tiny DFT gap
Posted: Tue Nov 21, 2023 1:48 am
Dear developers,
I am running a calculations with a tiny DFT gap (10^-2 eV) 2D system, readed from the report file (BoseTemp=0.0 eV also). But the GW correction indicates that the final gap is negative, e.g. the system is metalic. I also did the ev-GW calculations but the results still stick to the metalic behevior. How to please resolve this? (The DFT-PBE0 gives a finite gap, as large as ~0.9 eV)
Thanks!
Shudong Wang
I am running a calculations with a tiny DFT gap (10^-2 eV) 2D system, readed from the report file (BoseTemp=0.0 eV also). But the GW correction indicates that the final gap is negative, e.g. the system is metalic. I also did the ev-GW calculations but the results still stick to the metalic behevior. How to please resolve this? (The DFT-PBE0 gives a finite gap, as large as ~0.9 eV)
Thanks!
Shudong Wang