# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = Optical Spectra via Time Evolution Z-axis: LKU21 VMC-1 Si69C60O87H152 from job 988 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ALGO = TIMEEV IEPSILON = 3 LHARTREE = .TRUE. LFXC = .TRUE. ISPIN = 1 INIWAV = 1 ISTART = 1 NBANDS = 1560 ICHARG = 2 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.77 0.73 0.32 # Default options for parallel NPAR = 4