# DOS input for VASP # Note that VASP uses the FIRST occurence of a keyword # Extra input added by hand LRPA = .TRUE. # End of extra input SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 NBANDS = 2997 ICHARG = 11 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 0.75 0.73 NEDOS = 3000 # Default options for parallel NPAR = 4