Symmetry versus constraints

The symmetry of the atomic system defined by the input Schönfliess symbol is preserved during optimization. If the input information (which coordinates are kept frozen and which are optimized) conflicts with the symmetry, the latter will prevail and an error exit may occur. In the program the geometric step is first computed according to the user-specified constraints (or restraints) and then symmetrized. This symmetrized geometry update is applied, regardless whether this results in frozen coordinates being changed.

Input specifications that are in conflict with the point group symmetry may lead to an error abort.