[CPMD-list] how to do constraint optimization?

[Salomon Billeter]

Dear Lan-Feng,

>   Therefore, the constraint is not exactly fulfilled, leaving a small
difference (0.001 Bohr). I have no complaint > on that. But is there any
way to select the threshold of tolerance? Thanks! Best regards,

not directly, at least at this time (Lagrange multipliers are currently not
implemented in CPMD for most geometry optimizers, and a variable transform
such that the active space is orthogonal to the constraints, is not
implemented for most types of constraints, either).
However, if you increase the penalties, you'll get tighter control over the
constraints.

Best regards,
Salomon