Cell panel

The Cell panel is used to set propeties related with the unit cell.

../../_images/gui_cell.png

Cell

In the Cell parameters box, lattice parameters are input in by three axes: a, b, and c ( unit of Å).

Transformation of the unit cell

Transform crystal axes by specifying 4 × 4 matrix (first 3x3 is rotation and the last 3 × 1 is translation).

  • Select the objects.

  • Input the transformation matrix.

  • Clicking the Apply Transform.

The transformation matrix is also used to convert primitive lattice to complex lattice.

Supercell

Supercell is special case of transformation. In this case, the rotation matrix is a diagonal matrix.

For example, we make a [4, 4, 1] supercell for a Au (111) surface.

../../_images/gui_cell_2.png

Boundary

Atoms are searched within a boundary defined by ranges along a, b, and c axes. Search atoms outside the boundary is controled by the search keyword in Bondsetting.