# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = Bi2WO6_1_hb PREC = Normal ENCUT = 520 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) NKREDX = 1 NKREDY = 1 NKREDZ = 1 IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.46 1.30 0.73 # Default options for parallel NPAR = 64