EXTERNAL_PRESSURE (.cell)

Keyword type

Block

Description

This data block contains the external pressure tensor. Positive external pressure corresponds to compression and a negative pressure to tension. The data block has the following format:

%BLOCK EXTERNAL_PRESSURE
[units]
		Rxx	        Rxy	        Rxz
			        Ryy	        Ryz
				                Rzz
%ENDBLOCK EXTERNAL_PRESSURE

Where, Rxx is the xx-component of the pressure, Rxy is the xy-component, and so on.

[units] specifies the units in which the pressure is defined. If no units are given, the default of Gigapascals is used.

By default, no external pressure is applied.

Example

%BLOCK EXTERNAL_PRESSURE
GPa
    5.0000000000    0.0000000000    0.0000000000
                    5.0000000000    0.0000000000
                                    5.0000000000
%ENDBLOCK EXTERNAL_PRESSURE

See Also:

CASTEP keyword glossary
CASTEP cell keywords and data blocks