SYMMETRIZE_INPUT

SYMMETRIZE_INPUT can be used to suppress recalculation of atom coordinates to perfectly match a given symmetry. How much atoms might otherwise move is defined by the tolerance SYMMETRY_EPS.

Default: SYMMETRIZE_INPUT = True (atom positions might be changed during symmetry search)

Syntax:

SYMMETRIZE_INPUT = False

Acceptable values: True, False, true, false, T, F, t, f (not case sensitive)

SYMMETRIZE_INPUT might be used when a system does not entirely fulfil a given symmetry (and should not be “corrected” to that symmetry), but the user still wants to use symmetry detection with a large SYMMETRY_EPS in order to automatically move almost-symmetry-equivalent atoms in concert. Similarly, SYMMETRIZE_INPUT could be used to avoid atoms snapping to a nearby rotation axis or mirror plane. Use of SYMMETRIZE_INPUT is discouraged, unless you know what you are doing

Note that SYMMETRIZE_INPUT does not prevent atoms from being linked by symmetry during the search. If that is your goal, the parameter you want is SYMMETRY_FIX. If the symmetry is reduced or deactivated by SYMMETRY_FIX, symmetrization of atom positions will only be performed for the reduced symmetry even if SYMMETRIZE_INPUT is True.