# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = MD nVT 200fs 1fs 298K-->473K LK53-V5 (VASP) PREC = Normal ENCUT = 400.000 IBRION = 0 NSW = 200 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 ISYM = 0 SMASS = 0 POTIM = 1 NBLOCK = 50 TEBEG = 298.0 TEEND = 473 NWRITE = -1 NELM = 60 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 0.77 0.73 0.32