# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = No title PREC = Normal ENCUT = 258.689 NFREE = 15 IBRION = 1 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-07 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 100 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .TRUE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.02 1.45 1.98 # Default options for parallel NPAR = 64