Band gap problem in PBE0 Band Structure calculation
Posted: Fri Jan 19, 2024 12:26 pm
We are calculating the PBE0 (35% HF exchange) Band Structures of a single-layer material. The band gap of the structure is 3.5eV from the DOS calculation, however, when we are calculating the PBE0 Band Structure ( HRFCUT=-1 ) we are getting a bad gap of 4.17 eV. Can someone help us to resolve this issue that we are facing?