Orbital transformation and MO output

Ondrej Marsalek ondrej.... at gmail.com
Fri Mar 16 11:20:49 UTC 2012

Dear all,

I have hit a small bug where CP2K fails in a cryptic way rather than
giving a useful error message.

Setting CARTESIAN in


silently expands the calculation to all orbitals rather than just
occupied. It would be nice if CP2K was a bit more verbose about that,
but it is not a problem in principle. However, if you combine this
with orbital transformation, the calculation "converges" in the first
SCF iteration by encountering a very small electronic gradient, even
though it is clearly not converged, when compared to a calculation
that does not set CARTESIAN. So the run finishes, but the calculation
is really failed. Is this because OT can't work with unoccupied
orbitals? Input file attached.

Also, I would find it useful if printing the MO information would also
trigger diagonalization, like printing MO cube files does. Again, this
is not a bug, but it would save some extra work (separate calculation)
that is needed in the current situation when one wants orbital
information from an OT calculation.

Best regards,
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