# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = LKU-21SHH-V2 Si69C60O87H166 quasi-shifts, GW0, metallic from job 844 (CPU*14) 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 = 4764 ICHARG = 2 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.11 0.77 0.73 0.32 # Default options for parallel NPAR = 14