Back to main menu

Option: shear

Syntax

-shear <n> <A> <s>

Description

This option applies simple shear strain to the system, by tilting an axis by a certain amount along a direction. The following values have to be provided:

• n: normal to the plane of shear, it must be x, y or z.
• A: the amplitude of the tilt vector (in Å), or the shear (if the symbol % is used); it can be positive or negative.
• s: direction of the shear vector, must be x, y or z, and must be different from <n>.

For instance, if <n>=Y, <A>=0.1 Å, and <s>=X, then the Y axis is tilted along X by 0.1 Å, producing a shear strain ε_YX. The X coordinates of atoms are also sheared accordingly.

Considering the height of the supercell along the direction <n> is h, the angle θ by which the direction <n> is tilted is defined as: tan(θ) = <A>/h.

Note that if <n> = <s>, then it results in normal strain rather than shear strain. For normal strain you may consider using the option -deform instead.

Default

By default the system is not sheared.

Examples

• atomsk original.xsf -shear x 1.5 z final.xyz

  This will tilt the first supercell vector by 1.5 Å along Z.

• atomsk original.xsf -shear x 0.5% z final.xyz

  This will apply a shear ε_xz=0.5% to the system.

Back to main menu