general: SYSTEM = APR # 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 = 100 # 40 NELMIN = 7 # 2 NELMDL = -7 # -5 ionic steps: IBRION = 2 # NFREE = 3 # 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 NSW = 100 # dipole correction: LDIPOL = T IDIPOL = 3 parallelization: NPAR = 12 ; NSIM = 12 ; NBANDS = 288 # KPAR = 5 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR NWRITE = 0 van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Ag C H O VDW_C6 = 5.481 1.750 0.140 0.700 VDW_R0 = 1.819 1.452 1.001 1.342