VASP计算HSE06带隙INCAR

VASP-INCAR HSE06杂化泛函计算

计算HSE06带隙往往是更精确的，这里提供了5个INCAR，分别是：str-opt，PBE-scf，HSE06-scf, PBE-dos，HSE06-dos

str-opt

SYSTEM = System
ISTART = 0
ICHARG = 2
PREC = Normal
LREAL = .F.
IBRION = 2
ISIF = 3
NSW = 100
POTIM = 0.5
EDIFFG = -0.05
ENCUT = 500 eV
ISPIN = 2
NELM = 60
EDIFF = 0.1E-04
LCHARG = .F.
LWAVE = .F.
ISMEAR = 0
SIGMA = 0.2
ALGO = Fast

scf

SYSTEM = System
ISTART = 0
ICHARG = 2
PREC = Normal
LREAL = .F.
IBRION = -1
ISIF = 3
NSW = 0
#POTIM = 0.5
EDIFFG = -0.05
ENCUT = 500 eV
ISPIN = 2
NELM = 60
EDIFF = 0.1E-04
LCHARG = .T.
LWAVE = .T.
ISMEAR = 0
SIGMA = 0.2
ALGO = Fast

HSE06-scf

SYSTEM = System
ISTART = 1
ICHARG = 1
PREC = Normal
LREAL = .F.
IBRION