general: SYSTEM = alloy-relax ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 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 = Fast LREAL = Auto NELM = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 AMIX = 0.10 BMIX = 0.01 #AMIN = 0.01 ionic steps: IBRION = -1 EDIFFG = -3E-2 # POTIM = 0.050 # NFREE = 2 # NSW = 3 dipole correction: LDIPOL = T IDIPOL = 3 EFIELD = +0.3 files to write: LWAVE = F # WAVECAR LCHARG = T # CHG / CHGCAR LAECHG = T LVTOT = F # LOCPOT LELF = F # LELFCAR elec loc func PARCHG = F # PARCHG part charge NWRITE = 0 parallelization KPAR = 1 ; NPAR = 2 ; NSIM = 1 ; NBANDS = 1008 ; van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Au O H Li VDW_C6 = 7.308 0.700 0.140 1.61 VDW_R0 = 1.823 1.342 1.001 0.825