Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
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Next: The location of the Up: The .cell file and Previous: Constraints on the movement<br />
Atomic masses<br />
The mass of each species of ion in the calculation may be specified in the cell file. The format for the<br />
BLOCK is<br />
%BLOCK SPECIES_MASS<br />
units<br />
%ENDBLOCK SPECIES_MASS<br />
Each species is treated on a separate line. The first entry for species n is either the atomic symbol<br />
or the atomic number and the second entry is the mass, which has default units of atomic<br />
mass units. If the mass of any species is not specified then the default value of the mass will be assigned<br />
to that species.<br />
2005-04-04