# +-----------------------------+ #
# |         INCAR Sample        | #
# | Startparameter for this run | #
# +-----------------------------+ #

SYSTEM = CdS_001_cys(S to S)
ISPIN  = 1
ICHARG = 1
GGA    = PE  # optB86b functional with dispersion, shown to be great for layered systems.
NELECT = 691 

ENCUT = 500
EDIFF = 1E-06
#EDIFFG = -0.015
EDIFFG = 1E-05
LREAL = Auto
NELM = 150

LMAXMIX= 2 #parameters recommended by VASP; for DFT+U change it to 4
INIMIX = 0
AMIX   = 0.2
BMIX   = 0.0001
AMIX_MAG= 0.8
BMIX_MAG= 0.0001

NSW = 400
IBRION = 2
POTIM = 0.10
NPAR = 2
#KPAR = 5

ISMEAR = 0
SIGMA = 0.05

LASPH = .TRUE.