# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = (Al16Ge11Si9O24)2 contine FF on-the-fly job 2522, 20ps, 573 K PREC = Normal ENCUT = 400.000 IBRION = 0 NSW = 50 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.02 VOSKOWN = 1 ISYM = 0 POTIM = 2 NBLOCK = 1 TEBEG = 573 NWRITE = -1 MDALGO = 3 LANGEVIN_GAMMA = 50.0 50.0 50.0 50.0 LANGEVIN_GAMMA_L = 10.0 ML_LMLFF = .TRUE. ML_ISTART = 1 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) ISPIN = 1 INIWAV = 1 PSTRESS = 0.00101325 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.22 1.11 1.18 0.73 # Default options for parallel NPAR = 13