# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = (Si)8 (Fd-3m) ~ Si (VASP) PREC = Normal ENCUT = 245.345 IBRION = 2 NSW = 800 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 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 = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 # Default options for parallel NPAR = 3