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 = Normal LREAL = Auto NELM = 50 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 AMIX = 0.10 BMIX = 3.00 AMIN = 0.10 neb: IMAGES = 4 # SPRING = -7 LCLIMB = F LSCALAPACK = F # Otherwise VASP will crash LTANGENTOLD= F # False= Use new central difference tangent method ionic steps: IBRION = 3 POTIM = 0.01 EDIFFG = -0.050 NSW = 100 # dipole correction: LDIPOL = T IDIPOL = 3 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR LAECHG = F # Bader NWRITE = 0 parallelization KPAR = 1 ; NPAR = 4 ; NBANDS = 576 van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Cu C O C O Cs O H VDW_C6 = 2.740 1.750 0.700 1.750 0.700 29.99 0.700 0.140 VDW_R0 = 1.562 1.452 1.342 1.452 1.342 1.8615 1.342 1.001