Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
Next: The .param file Up: The .cell file and Previous: The location of the<br />
External pressure that is to be applied to the supercell<br />
A pressure tensor is used to specify any external pressure that is to be applied to the cell<br />
%BLOCK EXTERNAL_PRESSURE<br />
units<br />
%ENDBLOCK EXTERNAL_PRESSURE<br />
Here we have, for example - the -component of the pressure and the -component<br />
of the pressure and so on. The default units are GPa. If the whole BLOCK is omitted then no external<br />
pressure is applied by default.<br />
For example we might specify<br />
%BLOCK EXTERNAL_PRESSURE<br />
atm<br />
1 0 0<br />
1 0<br />
1<br />
%ENDBLOCK EXTERNAL_PRESSURE<br />
Which will apply a hydrostatic pressure of 1 atmosphere upon the supercell from all three directions<br />
2005-04-04