Geometry Optimisation with CASTEP

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Next: The Initial Configuration of Up: The .cell file and Previous: The .cell file and The Size and Shape of the Supercell There are two ways to specify this. Cartesian coordinates can be used %BLOCK LATTICE_CART units %ENDBLOCK LATTICE_CART Where, for example, is the x-component of the second lattice vector and is the z-component of the third lattice vector and so on. The supercell can also be defined in terms of the magnitudes of the lattice vectors %BLOCK LATTICE_ABC units %ENDBLOCK LATTICE_ABC , and are the magnitudes of , and and , and are the values of , and .
In both cases if [units] are not specified default units of Å are automatically used. However, angles must be specified in degrees. 2005-04-04
Page 1 and 2: Next: Recipe Geometry Optimisation
Page 3 and 4: Next: Inputs Up: Geometry Optimisat
Page 5: Next: The Size and Shape Up: Inputs
Page 9 and 10: After the atomic symbol or the atom
Page 11 and 12: KPOINTS_MP_SPACING [units] Where is
Page 13 and 14: 2005-04-04
Page 15 and 16: Next: Atomic masses Up: The .cell f
Page 17 and 18: It is possible to fix the positions
Page 19 and 20: Next: External pressure that is Up:
Page 21 and 22: Next: General Job Parameters Up: In
Page 23 and 24: When a calculation that was stopped
Page 25 and 26: Next: Electronic Minimisation Param
Page 27 and 28: Next: Example - Bulk Silicon Up: Th
Page 29 and 30: the default value is 3 but it must
Page 31 and 32: We must now choose a supercell to e
Page 33 and 34: Next: The .castep file Up: Geometry
Page 35 and 36: 4 -2.14844155E+002 -9.84322032E-003
Page 37 and 38: BFGS: Final Configuration: ========
Page 39 and 40: Next: Other output files Up: Output
Page 41 and 42: Next: A Variable Cell calculation U
Page 43 and 44: arbitrary set of basis set paramete
Page 45 and 46: 3 -2.16474423E+002 2.10512829E-007
Page 47 and 48: Figure 6:A finite vacuum gap may ca
Page 49 and 50: 0.0000000000 0.0000000000 24.503725
Page 51 and 52: thickness We can see that the total
Page 53 and 54: It is interesting to look at the ev
Page 55 and 56: Next: About this document ... Up: G

Geometry Optimisation with CASTEP

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