System = cu6-mo2-001-surface LCHARG = .FALSE LDIPOL = .TRUE IDIPOL = 3 DIPOL = 3.94128 2.2755 7.19335 Electronic minimization PREC = Accurate GGA = BF LUSE_VDW=.TRUE. Zab_VDW=-1.8867 LBEEFENS=.TRUE. ENCUT = 500 ALGO = VeryFast VOSKOWN = 1 # this is important, in particular for GGA Ionic relaxation EDIFF = 1E-6 NSW = 100 IBRION = 5 LREAL = Auto MAXMIX = 60 # reuse the mixer between ionic steps, saves time NFREE = 2 POTIM = 0.015 NELM = 100 DOS related values ISMEAR = 0 SIGMA = 0.05