Search found 1 match
- Fri Mar 08, 2013 2:19 am
- Forum: Ground state
- Topic: Modifed Becke-Johnson has no effect on NiO?
- Replies: 0
- Views: 1500
Modifed Becke-Johnson has no effect on NiO?
Hi All, I am trying to calculate the band gap of NiO by the modified Becke-Johnson meta-GGA. Below is my input. The output band gap is only ~ 2eV, half of the reported value of ~4 eV by the PRL paper of Tran & Blaha. I there anything wrong in my input? Thanks for reading. Linhui #===============...