# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = Optical spectra LSDA+U ,O(s)=13eV, MC-H8, H=3.7% from job 765 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 = 200 ALGO = Normal (blocked Davidson) ISPIN = 2 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = -1 0 -1 LDAUU = 0 13.0 0 LDAUJ = 0 0 0 LMAXMIX = 0 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 # Default options for parallel NPAR = 4