Dear VASP users,
I am doing MBJ calculation of Si using MBJ and I an getting band gap of 1.43 eV, which is much larger than MBJ calculation reported in WIEN2k CODE (1.17 eV). Please suggest me. Please help me.
################### INCAR ##################################
ALGO = N !Fast
IMIX = 1 !Kerker mixing
EDIFF = 0.0004
ENCUT = 700
IBRION = 2
ICHARG = 1
ISIF = 3
ISMEAR = -5
ISPIN = 3
LORBIT = 1
LREAL=.FALSE.
LWAVE = False
MAGMOM = 8*0.6
NELM = 5000
NSW = 200
PREC = Accurate
SIGMA = 0.05
METAGGA = MBJ
LASPH = .TRUE.
Regards,
SJ
MBJ calculation in VASP
Moderators: Global Moderator, Moderator
-
subrata
- Newbie
- Posts: 3
- Joined: Tue Feb 21, 2017 10:33 am
- License Nr.: 5-2085
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: MBJ calculation in VASP
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP