Band gap problem in PBE0 Band Structure calculation
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 2
- Joined: Wed Jul 26, 2023 12:39 pm
Band gap problem in PBE0 Band Structure calculation
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?
-
- Global Moderator
- Posts: 314
- Joined: Mon Sep 13, 2021 12:45 pm
Re: Band gap problem in PBE0 Band Structure calculation
Dear arupmahata,
Could you please provide all relevant input and output files for your calculation according to the forum guidelines.
Could you please provide all relevant input and output files for your calculation according to the forum guidelines.