Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
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KPOINTS_MP_SPACING<br />
[units]<br />
Where is the maximum distance between any two k-points in the grid. The default [units] of the k-<br />
point spacing are Å .<br />
Another feature of the Monkhurst-Pack grid that the user can specify is the alignment of the grid <strong>with</strong><br />
respect to the origin of the Brillouin zone. By including<br />
KPOINT_MP_OFFSET<br />
the Monkhurst-Pack grid can be offset from the origin of the Brillouin zone. The entries<br />
are the fractions of the reciprocal space lattice vector that give the value of the offset in the three<br />
directions.<br />
Next: Cell symmetry Up: The .cell file and Previous: The Initial Configuration of<br />
2005-04-04