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The calculation of canonical Kohn-Sham orbitals via KOHN-SHAM ENERGIES
requires a restart from a RESTART http. In general, this will be a
restart from converged orbitals from a wavefunction optimization. There is no way
that the program can check this. However, if the same convergence criteria are used,
the number of occupied states orbitals should converge in the first iteration of
the diagonalization.
Costas Bekas
2008-09-04