SYSTEM = SAHCs ISTART = 0 ENCUT = 500 ISPIN = 2 # MAGMOM = 46*1 2*1.5 LREAL = Auto # LREAL = .FALSE. LORBIT = 11 NEDOS = 1800 NPAR = 4 # ISYM = -1 ISMEAR = -5 SIGMA = 0.02 #ISIF = 2 POTIM = 0.1 IBRION = 1 EDIFFG = 0.001 NSW = 0 ALGO = Fast NELM = 450 EDIFF = 1E-6 LWAVE = .FALSE. # LCHARG = .FALSE. # LVTOT = .TRUE. LDIPOL = .TRUE. IDIPOL = 3 LCHARG = .TRUE. # LAECHG = .TRUE. NGXF = 384 NGYF = 384 NGZF = 720 #DFT-D3 IVDW=11