CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Setup tab > CASTEP Geometry Optimization dialog > Stress tab

The Stress tab allows you to specify an external stress or hydrostatic pressure on the structure for geometry optimization.

The options on this tab are applicable only when cell optimization has been requested.

External stress: Specify any element of the external stress tensor on the structure, in GPa.

Equivalent hydrostatic pressure: Specify the hydrostatic pressure on the structure.

The hydrostatic pressure is one third of the trace of the stress tensor. When a value is specified here, the diagonal elements of the stress tensor are modified so as to leave any anisotropic term unchanged.

A positive value of external stress and hydrostatic pressure indicates that the structure is compressed.

Reset external stress to zero: Sets all elements of the stress tensor to zero.

Access methods

Menu | Modules | CASTEP | Calculation | Setup | More... | Stress |

Toolbar | | Calculation | Setup | More... | Stress |

Geometry optimization theory

Geometry optimization task

CASTEP Geometry Optimization dialog

Minimizer tab - CASTEP Geometry Optimization dialog

Options tab - CASTEP Geometry Optimization dialog

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014