# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 95 LHFCALC = .TRUE. HFSCREEN = 0.2 PRECFOCK = Normal ALGO = Damped TIME = 0.4 LMAXFOCK = 4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 ISPIN = 1 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .TRUE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.77 0.32 # Default options for parallel NPAR = 3