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 EDIFF = 1E-6 # Because we are preconverging ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto NELM = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 ionic steps: EDIFFG = -0.0150 IBRION = 5 POTIM = 0.02 NSW = 1 NFREE = 2 dipole correction: LDIPOL = .TRUE. IDIPOL = 3 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