Relativistic pseudopotential of transition metals

The method of ab initio construction of nonlocal norm-conserving fully relativistic pseudopotentials is suggested. Pseudopotentials for transition 5d-metals from Lu to Au are calculated using this procedure and their dependence on the number of valence electrons is studied. The filling of the d-shell in the 5d-row is followed by the substantial increase of the pseudopotential depth and the resonance character of interaction between d-electrons and ion becomes more pronounced. Atomic energy eigenvalues and atomic excitation energies of 23 eV are reproduced by the constructed pseudopotentials with the accuracy better than 0.01 eV. The resulting pseudopotential is not sensitive to the choice of the exchnage-correlation potential, but the short-range part of the pseudopotential is strongly influenced by the value of the effective atomic radius