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$d$-elements

The same holds for the $d$ elements: the semi-core $p$ states and possibly the semi-core $s$ states should be treated as valence states. In most cases, reliable results however can be obtained even of the semi core states are kept frozen. As a rule of thumb the $p$ states should be treated as valence states, if their eigenenergy $\epsilon$ lies above -2.5 Ry. If this is used as the criterion whether the semi-core $p$ states are kept frozen, we obtain the following set of standard potentials:


 1      2      3      4      5      6      7      8      9      10
 Sc_sv  Ti     V      Cr     Mn     Fe     Co     Ni     Cu     Zn
 Y_sv   Zr_sv  Nb_pv  Mo     Tc     Ru     Rh     Pd     Ag     Cd 
        Hf_pv  Ta     W      Re     Os     Ir     Pt     Au     Hg
For Ta-Os, presently only potentials which include the 5p as valence states are available ( Ta_pv - Os_pv).



Georg Kresse
2007-03-01