[CPMD-list] Question about ionic forces

[Erik Santiso]

Hi! I have a question about the forces that CPMD writes out in the
GEOMETRY file when doing a constrained optimization. From what I could
gather, these forces include the contribution from the constraint. Is it
so?. I tried later running a wavefunction optimization using the final
geometry and removing the CONSTRAINTS section but then CPMD does not write
the forces, even if I add PRINT FORCES to the input. Is there an option to
get also the ionic gradients in a single-point wavefunction optimization?
Thanks!

Erik.

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Good judgement comes from experience,
and experience comes from bad judgement.