# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword # Extra input added by hand LPLANE = .TRUE. NCORE = 16 NPAR = 16 LSCALU = .FALSE. NSIM = 16 # End of extra input SYSTEM = POSCAR_REV_W_B_HY PREC = Accurate ENCUT = 520.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-06 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = All TIME = 0.4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 ISPIN = 2 INIWAV = 1 ISTART = 1 ICHARG = 1 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.02 1.30 1.46 0.99 0.73 # Default options for parallel NPAR = 128