# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = VASP MD nVT 200fs 2fs 873K PREC = Low ENCUT = 300.000 IBRION = 0 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.02 VOSKOWN = 1 ISYM = 0 SMASS = 0 POTIM = 2 NBLOCK = 1 TEBEG = 873 NWRITE = -1 ML_LMLFF = .TRUE. ML_ISTART = 0 NELM = 60 ALGO = Very Fast (RMM-DIIS) 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 1.18 0.73 # Default options for parallel NPAR = 36