general: SYSTEM = cu-rel ISTART = 2 # 0: new, 2: read WC ICHARG = 1 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 1 # electronic steps: ENCUT = 450 EDIFF = 1E-5 ISMEAR = 0 SIGMA = 0.03 ALGO = Normal LREAL = Auto NELM = 500 # 40 NELMIN = 5 # 2 NELMDL = -9 # -5 AMIX = 0.10 BMIX = 3.00 AMIN = 0.01 ionic steps: IBRION = 1 EDIFFG = -0.001 # NSW = 600 POTIM = 0.150 # NFREE = 2 # dipole correction: LDIPOL = T IDIPOL = 3 # # DIPOL = 0.0 0.0 0.50 EFIELD = -0.13 # in unit eV/A files to write: LWAVE = T # WAVECAR LCHARG = T # CHG / CHGCAR LVTOT = F # LOCPOT LELF = F # LELFCAR elec loc func PARCHG = F # PARCHG part charge LAECHG = T NWRITE = 0 parallelization KPAR = 1 ; NPAR = 6 ; NSIM = 4 ; NBANDS = 120 ; ISYM = 0