general: SYSTEM = Ru_C_H_O ISTART = 0 # 0: new, 2: read WC ICHARG = 1 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE electronic steps: ENCUT = 450 ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto NELM = 100 # 40 NELMIN = 4 # 2 NELMDL = -8 # -5 improved dimer method: IBRION = 44 # IDM EDIFF = 1E-5 # EDIFFG = -0.015 # use force criteria POTIM = 0.100 # NFREE = 2 # FINDIFF= 2 # DIMER_DIST=0.010 # MINROT = 0.010 # STEP_SIZE= 0.015# STEP_MAX= 0.100 # NSW = 400 # dipole correction: LDIPOL = .TRUE. IDIPOL = 3 van der Waals: # Do Not Forget to Change the C6 and R0 Parameters when system Changing!!!! #LVDW = .False. VDW:Ru C H O LVDW = .TRUE. VDW_RADIUS = 40.0 VDW_SCALING = 0.75 VDW_C6 = 4.1678 0.14 0.70 VDW_R0 = 1.639 1.001 1.342 parallelization: # NPAR = 4 ; NSIM = 6 ; NBANDS = 168 # NPAR = 8 ; NSIM = 7 ; NBANDS = 168 NPAR = 24 ; NSIM = 2 ; NBANDS = 192 files to write: LWAVE = .FALSE. # WAVECAR LCHARG = .FALSE. # CHG / CHGCAR LVTOT = .FALSE. # LOCPOT LELF = .FALSE. # LELFCAR elec loc func PARCHG = .FALSE. # PARCHG part charge NWRITE = 0