general: SYSTEM = alloy-surf ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 1 # No spin. To include if needed. electronic steps: ENCUT = 450 # [eV] EDIFF = 1E-5 # [eV] ISMEAR = 0 SIGMA = 0.03 # [eV] ALGO = Fast LREAL = Auto NELM = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # 1 from the second run AMIX = 0.10 BMIX = 3.00 AMIN = 0.01 ionic steps: IBRION = 2 EDIFFG = -3E-2 # POTIM = 0.150 # NFREE = 2 # NSW = 200 # dipole correction: LDIPOL = T IDIPOL = 3 files to write: LWAVE = F # WAVECAR not printed. LCHARG = F # CHG / CHGCAR not printed. To change for charge analysis LAECHG = F # Partial charge not printed. To change for bader charge analysis. NWRITE = 0 parallelization KPAR = 1 ; NPAR = 12 ; NBANDS = 696 ; van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Pd In C O VDW_C6 = 5.51 37.32 1.750 0.700 VDW_R0 = 1.69 1.672 1.452 1.342