# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = No title PREC = Normal ENCUT = 400.000 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) ISPIN = 2 MAGMOM = 1.656 1.706 1.667 1.666 1.799 1.141 1.806 1.71 2*1.667 1.799 1.304 \ 1.809 1.714 1.668 1.701 1.801 1.622 1.672 1.707 1.662 1.656 1.799 0.9 1.69 \ 1.715 1.669 1.672 1.801 1.85 1.806 1.71 1.668 1.666 1.799 1.288 1.666 1.702 \ 1.665 1.605 1.798 0.084 1.671 1.706 1.662 1.656 1.798 0.897 1.653 1.707 1.666 \ 1.665 1.799 1.139 0.101 2*0.001 0.059 -0.008 0.06 -0.007 0.014 2*0.001 0 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.16 0.73 0.75 0.32 # Default options for parallel NPAR = 3