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-4 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 = 2 EDIFFG = -0.030 # NSW = 100 # POTIM = 0.150 # NFREE = 2 # dipole correction: LDIPOL = T IDIPOL = 3 parallelization: NPAR = 12 # NSIM = 20 ; NBANDS = 320 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR LVTOT = F # LOCPOT LELF = F # LELFCAR elec loc func PARCHG = F # PARCHG part charge NWRITE = 0 van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Cu S H VDW_C6 = 2.740 5.570 0.140 VDW_R0 = 1.562 1.683 1.001