Geometry Optimisation with CASTEP

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Next: The k-point sampling grid Up: The .cell file and Previous: The Size and Shape The Initial Configuration of the Atoms Within the Supercell Having defined the supercell we can now specify the ionic positions <strong>with</strong>in it. We have two choices of how to do this. We can either specify the Cartesian coordinates of each individual atom %BLOCK POSITIONS_ABS units %ENDBLOCK POSITIONS_ABS Each ion occupies its own individual line. For ion number n the first item on the line is the relevant element symbol or atomic number which is followed by a string of three numbers which are the x, y and z Cartesian coordinates of the ion. The second way is to use fractions of , and for the three coordinates. %BLOCK POSITIONS_FRAC %ENDBLOCK POSITIONS_FRAC
After the atomic symbol or the atomic number there are three entries which represent the coordinates of the ion in terms of fractions , and of , and respectively. Next: The k-point sampling grid Up: The .cell file and Previous: The Size and Shape 2005-04-04
Page 1 and 2: Next: Recipe Geometry Optimisation
Page 3 and 4: Next: Inputs Up: Geometry Optimisat
Page 5 and 6: Next: The Size and Shape Up: Inputs
Page 7: In both cases if [units] are not sp
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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