# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = MD Pt-Si-Pt, 40000fs, step=4fs, 100 steps save traj., k=1, very fast, low precision, SCF_iter=200 PREC = Low ENCUT = 184.009 IBRION = 0 NSW = 10000 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 ISYM = 0 SMASS = 0 POTIM = 4.0 NBLOCK = 100 TEBEG = 1500 TEEND = 1500 NWRITE = -1 NELM = 200 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 = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 1.30 # Default options for parallel NPAR = 2