general: SYSTEM = Pt_C_H_O_relax ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 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 = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 dimer method: IBRION = 44 EDIFFG = -0.050 # NSW = 100 # POTIM = 0.010 # 0.010 for IB44 NFREE = 2 # FINDIFF= 2 # DIMER_DIST=0.010 # MINROT = 0.010 # STEP_SIZE= 0.010 # STEP_MAX= 0.100 # dipole correction: LDIPOL = T IDIPOL = 3 parallelization: # NPAR = 4 ; NSIM = 8 ; NBANDS = 288 NPAR = 12 ; NSIM = 12 ; NBANDS = 288 # NPAR = 16 ; NSIM = 18 ; NBANDS = 288 ; KPAR = 5 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: Pt C H O VDW_C6 = 7.00 1.750 0.140 0.700 VDW_R0 = 1.75 1.452 1.001 1.342