Options and keywords¶
Each option must be requested through the corresponding keyword in a separate line. Several options can be used simultaneously, except for those that are incompatible. All options must be specified before the line with the number of atoms.
- %multi n: Searches for the best n symmetry elements of the specified type. This option generates an output file with extension .zout2.
- %label: Compares only atoms with the same atomic label.
- %connect: Compares only atoms with the same connectivity. The connectivities are determined automatically by the program from the interatomic distances and a set of atomic radii. Atomic labels must correspond to atomic symbols, but additional characters are admitted. Example: Pb, PB, Pb1 and N2J, are correct, but X1 is incorrect. When this option is activated, the .zout file stores the connectivity matrix generated by the program.
- %centerfix: Fixes the symmetry element to be centered at a point. Example: %centerfix 0.2 -1.3 0.0
- %permu: This option allows one to measure a symmetry operation defined by a specific permutation. The desired permutation must be entered in a file with the extension .zper, which contains only one line. Example: 1 3 5 4 2.
- %csd: The atomic coordinates are read from a file generated by ConQuest from the Cambridge Structural Database, with the extension .cor.
- %2d: Keyword to obtain symmetry measures in two dimensions for planar structures. For the reflection, the symmetry element is the optimal reflection line contained in the plane of the structure, while for proper or improper rotations the axis is perpendicular to the plane of the structure.
- %nolabel: For introducing the atomic coordinates without atomic labels.