# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = * NdGa7O12 (P1) ~ beta-Ga2O3.cif (VASP) PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 1000 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 1000 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGMOM = 0.012 -0.022 -0.006 -0.019 2*0 -0.001 0 0.006 0.002 0.02 0.014 0.585 \ 0.188 0.003 0.046 0.005 0.001 2*0 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = -1 -1 -1 LDAUU = 0 0 0 LDAUJ = 0 0 0 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.64 1.26 0.73 # Default options for parallel NPAR = 64