# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = (C)80 (Cmmm) ~ CNT-(10,0)-semiconductor (VASP) PREC = Low ENCUT = 300.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) NKREDX = 1 NKREDY = 1 NKREDZ = 1 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. RWIGS = 0.77 # Default options for parallel NPAR = 8