SYSTEM = NEB H2 dissociation on Mo2C(100)
ENCUT = 415
PREC = Normal
ISMEAR = 0
SIGMA = 0.1
EDIFF = 1E-5
EDIFFG = -0.05
NSW = 200
IBRION = 3        # NEB
POTIM = 0.05
IOPT = 1          # Quick-min
LCLIMB = .TRUE.   # Climbing image
SPRING = -5.0
IMAGES = 5        # 5 intermediate images

# Electronic relaxation
ALGO = Fast
NELM = 100
NELMIN = 4
LREAL = Auto

# Spin and vdW
ISPIN = 2
MAGMOM = 16*0 32*4 8*1  # C:0, Mo:4, H:1
LUSE_VDW = .TRUE.
IVDW = 11
LASPH = .TRUE.

# Parallelization
NCORES = 24
NPAR = 4
KPAR = 6

# Output
LWAVE = .TRUE.
LCHARG = .TRUE.