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 = 5 # 2 NELMDL = -7 # -5 improved dimer method: IBRION = 44 # IDM EDIFF = 1E-5 # EDIFFG = -0.015 # use force criteria POTIM = 0.150 # NFREE = 2 # FINDIFF= 2 # DIMER_DIST=0.010 # MINROT = 0.010 # STEP_SIZE= 0.02 # STEP_MAX= 0.100 # NSW = 900 # dipole correction: LDIPOL = .TRUE. IDIPOL = 3 van der Waals: LVDW = T VDW_VERSION = 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Pt H O C H O VDW_C6 = 7.00 1.750 0.140 0.700 VDW_R0 = 1.75 1.452 1.001 1.342 NCORE = 4 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