periodic [3 values]

A periodic calculation is ordered. Currently, only orthogonal unit cells are possible, with the three axis length (x, y and z) given as arguments to this keyword, in Angstroms. Can currently only be used with dynamic.

Example:

periodic 10.0 10.0 20.0

The start structure will be moved towards the first octant in the coordinate system. If atoms are then located farther away from the origin than the box dimensions, an error message is thrown.

Needs to be part of the nvt or npt sections.