# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = * (Zr2HfTi2AlN2O8)36 (P1) ~ 1.1 (CPU) PREC = Normal ENCUT = 400.000 IBRION = 0 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 ISYM = 0 SMASS = 0 POTIM = 2 NBLOCK = 10 TEBEG = 400 NWRITE = -1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.44 1.18 1.45 0.73 1.45 0.75 # Default options for parallel NPAR = 15