SYMMETRY_EPS

SYMMETRY_EPS defines the minimum distance (in angstrom) that is used to determine whether two atoms occupy symmetry-equivalent positions. If only one value is given, this value is used both for in-plane comparison and for determining which atoms are in the same plane. If two values are given, the first is used for in-plane comparison, while the second is used for Z comparison.

Default: SYMMETRY_EPS = 0.1 (i.e., 0.1 angstrom)

Syntax:

SYMMETRY_EPS = 0.2
SYMMETRY_EPS = 0.1 0.05

Acceptable values: One or two floating point values greater than 0. A warning will be displayed for values > 1.0

For atoms that are recognized as symmetry-equivalent within SYMMETRY_EPS, atomic positions will be averaged during initialization to fully reflect that symmetry. The choice of SYMMETRY_EPS, in combination with SYMMETRY_FIX, will therefore determine how strongly the atom positions in the POSCAR file are modified during initialization. You can use SYMMETRIZE_INPUT to suppress symmetrization.