# 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 = 200 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.99 0.32 0.75 # Default options for parallel NPAR = 3