# +-----------------------------+ #
# |         INCAR RuO2          | #
# | Startparameter for this run | #
# +-----------------------------+ #

SYSTEM = RuO2 test
ISPIN  = 1
GGA    = PE

# ==> Electronic Relaxation <== #
ENCUT  = 450
EDIFF  = 1E-5
EDIFFG = -0.015
LREAL  = Auto
NELM   = 250
ALGO   = FAST

# ==> Ionic Relaxation <== #
NSW    = 400
IBRION = 5
NFREE  = 2
POTIM  = 0.015

# ==> DOS related values <== #
ISMEAR = 2
SIGMA  = 0.2

# ==> Other Keywords <== #
LDAUPRINT = 2 #prints the occupancy matrix in the OUTCAR file
LDIPOL = .TRUE.
IDIPOL = 3
NSIM = 32