SYSTEM = Birch-Murnaghan ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 2 # electronic steps: ENCUT = 450 EDIFF = 1E-5 ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto NELM = 70 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 ionic steps: IBRION = 2 # POTIM = 0.250 # [Ų/eV] IBRION=3 & C-H-O: 0.017 EDIFFG = -0.005 # [eV/Š] relaxation: -0.015; neb: -0.050 NSW = 50 # dipole correction: LDIPOL = T IDIPOL = 3 MAGMOM = 48*2.5 LORBIT = 10 NPAR = 4 van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Co VDW_C6 = 2.565 VDW_R0 = 1.349 NWRITE = 0