FACTORS AFFECTING CONVERGENCE IN LMTO CALCULATIONS OF THE ELECTRONIC-STRUCTURE OF COMPLEX-CRYSTALS

This paper considers factors affecting the convergence of linear muffi n-tin (MT) calculations in the atomic sphere approximation (LMTO-ASA) for the case of polyatomic compounds. Recommendations on choosing the radii of MT spheres, the initial energies (centers of gravity of the o ccupied bands), and the initial distribution of the atomic density of the charge are given. Methods to separate the correct and discard the false self-consistent result are suggested using the calculations of M gO and NaCl as examples. These approaches were tested and gave good re sults for the compounds ScPd, ScRh, LiH, WC, TlBr, CaO, MgO, KBr, CuPd , NaCl, LiF, CaS, ZnO, Cu2O, TiO2, YBa2Cu3O7, Tl2CaBa2Cu2O8.