general: SYSTEM = 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-3 ISMEAR = 0 SIGMA = 0.03 ALGO = Normal LREAL = Auto NELM = 60 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 ionic steps: IBRION = 3 # # NFREE = 2 # Use for IBRION=1.OR.2 (memory.OR.SD-steps) POTIM = 0.017 # [Ų/eV] IBRION=3 & C-H-O: 0.017 EDIFFG = -0.020 # [eV/Š] relaxation: -0.015; neb: -0.050 NSW = 300 # dipole correction: LDIPOL = T IDIPOL = 3 parallelization: NPAR = 48 ; NSIM = 8 ; NBANDS = 384 ; KPAR = 5 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR NWRITE = 0 # Verbosity van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Ag Cd Ag C H O VDW_C6 = 5.481 5.219 5.481 1.750 0.140 0.700 VDW_R0 = 1.819 1.764 1.819 1.452 1.001 1.342