general: SYSTEM = Surface-relaxation ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 1 electronic steps: ENCUT = 450 EDIFF = 1E-5 ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto NELM = 50 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 ionic steps: IBRION = 2 # NFREE = 2 # Use for IBRION=1.OR.2 (memory.OR.SD-steps) POTIM = 0.150 # [Ų/eV] IBRION=3 & C-H-O: 0.017 EDIFFG = -0.030 # [eV/Š] relaxation: -0.015; neb: -0.050 dipole correction: LDIPOL = T IDIPOL = 3 EFIELD = +0.3 files to write: LWAVE = F # WAVECAR LCHARG = T # CHG / CHGCAR LAECHG = T NWRITE = 0 # Verbosity van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Au C O Ba O H VDW_C6 = 7.308 1.750 0.700 29.265 0.700 0.140 VDW_R0 = 1.823 1.452 1.342 1.723 1.342 1.001 parallelization KPAR = 2 ; NPAR = 48 ; NSIM = 1 ; NBANDS = 720 ; NSW = 75