# DOS input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = Bi2WO6_1_hb LORBIT = 10 PREC = Normal ENCUT = 520 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 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 NBANDS = 516 ICHARG = 11 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .TRUE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.46 1.30 0.73 NEDOS = 3000 # Default options for parallel NPAR = 64