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[verstraete@pcpm.ucl.ac.be]

Hi. The code may be right, in that the d states of Pb are very shallow, 
and should almost always be included in the calculation (except for solid 
Pb). The valence s electrons are ripped away by oxygen, and the d states 
are probably the real states for Pb. The HGH pseudopotential exists for Pb 
with semicore d states. Try that. Otherwise see papers by Philippe Ghosez 
or David Vanderbilt's group on perovskite. The litterature should be able 
to tell you what pseudopotentials are appropriate.

Matthieu

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Matthieu Verstraete             mailto:verstraete@pcpm.ucl.ac.be
PCPM, Boltzmann, pl. Croix du Sud, 1        tel: +32 10 47 33 59
B-1348 Louvain-la-Neuve  Belgium            fax: +32 10 47 34 52