# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = Bi2WO6_1_opt PREC = Accurate ENCUT = 520 IBRION = 2 NSW = 100 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 11 VDW_S6 = 1.0 VDW_S8 = 0.722 VDW_SR = 1.217 ISPIN = 2 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.46 1.30 0.73 # Default options for parallel NPAR = 48