# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = tert-butanol on methyl-Al2O3-Ge55%, VASP MD nVE 200fs 703K (on-the-fly) PREC = Normal ENCUT = 400.000 IBRION = 0 NSW = 50 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.02 VOSKOWN = 1 ISYM = 0 SMASS = -3 POTIM = 4.0 NBLOCK = 10 TEBEG = 703 NWRITE = -1 ML_LMLFF = .TRUE. ML_ISTART = 0 NELM = 180 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.22 1.11 0.73 1.18 0.77 0.32 # Default options for parallel NPAR = 14