# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = * CsNa7ZnPb7Br24 (P1) ~ vasp_1 (VASP) PREC = Accurate ENCUT = 500.000 IBRION = 2 NSW = 100 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) GGA = PS ISPIN = 1 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = -1 -1 2 -1 -1 LDAUU = 0 0 10.0 0 0 LDAUJ = 0 0 0 0 0 LMAXMIX = 4 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.54 2.35 1.25 1.47 1.14 # Default options for parallel NPAR = 64