# SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword # Extra input added by hand LORBIT=12 POTIM=0.1 # End of extra input SYSTEM = Cs16NaAg7In8Cl48 (P1) ~POTIM 0.1 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 = 1000 METAGGA = MBJ LASPH = .TRUE. LMIXTAU = .TRUE. ALGO = Damped TIME = 0.4 ISPIN = 2 INIWAV = 1 ISTART = 0 NBANDS = 600 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. LELF = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 2.35 1.44 1.54 0.99 1.34 # Default options for parallel NPAR = 64