# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = (SiO2)72 , quasi-shifts, GW0 DFT GGA PBE, Gaussian smear (after MD NPT test-2) PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1e-08 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 NBANDS = 4146 ICHARG = 2 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 # Default options for parallel NPAR = 6