# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword # Extra input added by hand NPAR=10 # End of extra input SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1078250_symmetrized.cif (VASP) PREC = Normal ENCUT = 249.844 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Damped TIME = 0.4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 ISPIN = 2 INIWAV = 1 ISTART = 0 NBANDS = 100 ICHARG = 2 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.34 1.46 1.14 # Default options for parallel NPAR = 60