general: SYSTEM = Pt_C_H_O_relax ISTART = 1 # 0: new, 2: read WC ICHARG = 1 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE electronic steps: ENCUT = 450 EDIFF = 1E-6 ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto NELM = 200 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 ionic steps: IBRION = 1 # # NFREE = 2 # Use for IBRION=1.OR.2 (memory.OR.SD-steps) POTIM = 0.050 # [Ų/eV] IBRION=3 & C-H-O: 0.017 EDIFFG = -0.050 # [eV/Š] relaxation: -0.015; neb: -0.050 NSW = 200 # dipole correction: LDIPOL = T IDIPOL = 3 parallelization: # NPAR = 4 ; NSIM = 8 ; NBANDS = 288 # NPAR = 8 ; NSIM = 8 ; NBANDS = 256 # NPAR = 12 ; NSIM = 11 ; NBANDS = 264 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR LVTOT = F # LOCPOT LELF = F # LELFCAR elec loc func PARCHG = F # PARCHG part charge NWRITE = 0 van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Pd H VDW_C6 = 5.51 0.140 VDW_R0 = 1.69 1.001 LSOLV=.TRUE. parameters: BETA=1.7 RHO0=0.0006 GAMM=5.0