# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = Cs8ZnPb7Br24 (P1) ~ vasp (VASP) PREC = Accurate ENCUT = 500.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 300 METAGGA = MBJ LASPH = .TRUE. LMIXTAU = .TRUE. ALGO = Damped TIME = 0.4 ISPIN = 2 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = -1 2 -1 -1 LDAUU = 0 10.0 0 0 LDAUJ = 0 0 0 0 LMAXMIX = 4 INIWAV = 1 ISTART = 0 NBANDS = 315 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. LELF = .TRUE. LVTOT = .TRUE. LVHAR = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.25 1.47 1.14 # Default options for parallel NPAR = 64