# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = * (CaSnS3)4 (Pnma) ~ BaZrS3_mp-540771_symmetrized.cif (VASP) PREC = Normal ENCUT = 500 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 300 METAGGA = MBJ LASPH = .TRUE. LMIXTAU = .TRUE. ALGO = Damped TIME = 0.4 ISPIN = 2 INIWAV = 1 ISTART = 0 NBANDS = 150 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.91 1.41 1.02 # Default options for parallel NPAR = 12