# DOS input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = (SiO2)2 single point Gauissan smear LORBIT = 10 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 60 LHFCALC = .TRUE. HFSCREEN = 0.2 PRECFOCK = Normal ALGO = Damped TIME = 0.4 LMAXFOCK = 4 NKREDX = 2 NKREDY = 2 NKREDZ = 2 ISPIN = 1 INIWAV = 1 ISTART = 1 NBANDS = 60 ICHARG = 0 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 NEDOS = 3000 # Default options for parallel NPAR = 4