# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = * (BaZrS3)4 (Pnma) ~ BaZrS3_mp-540771_symmetrized.cif (VASP) PREC = Normal ENCUT = 258.689 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGMOM = 4*0 4*0.001 8*0 4*-0.00025 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.98 1.45 1.02 # Default options for parallel NPAR = 64