MBJ calculation in VASP
Posted: Fri Sep 08, 2017 7:20 am
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
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