ISTART = 1 ICHARG = 1 general: SYSTEM = Au111 ENMAX = 400 ALGO= Fast NSW = 0 # don't change geometry Prec = Accurate LAECHG = .TRUE. # generate the AECCAR0 and AECCAR2 files LCHARG = .TRUE. # generate the CHGCAR file # Dipole correction: LDIPOL = .TRUE. # switches on dipole correction IDIPOL = 3 #for dipole in Z direction # Spin-polarized calculation ISPIN = 2 MAGMOM = 4*0.6 #NUPDOWN = 0 # Smearing ISMEAR = 0 SIGMA = 0.1 # Gaussian smearing for optimisations # ISMEAR = -5 # tetrahedron method for DOS