The Stress tab allows you to specify an external stress or hydrostatic pressure on the structure for molecular dynamics.
The options on this tab are available only when the NPT or NPH ensemble is selected on the Dynamics tab.
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 that any anisotropic term remains unchanged.
A positive value of external stress and hydrostatic pressure indicates that the structure is compressed.
When the Andersen barostat is selected on the Options tab only hydrostatic pressure is used by CASTEP.
Reset external stress to zero: Sets all elements of the stress tensor to zero.
|Menu||Modules | CASTEP | Calculation | Setup | More... | Stress|
|Toolbar||| Calculation | Setup | More... | Stress|
CASTEP Dynamics task
CASTEP Dynamics dialog
Dynamics tab - CASTEP Dynamics dialog
Options tab - CASTEP Dynamics dialog