Geometry Optimisation with CASTEP

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Next: Example - A Bulk Up: Geometry Optimisation with CASTEP Previous: Checking the absolute convergence A Variable Cell calculation for Bulk Silicon. In our bulk Silicon calculation we had a rigid supercell shape and the starting atomic positions of the silicon atoms were those known to be correct. What effect will a variable cell calculation have? In the cell file FIX_ALL_CELL : FALSE In the .param file our keywords are; finite_basis_corr : 2 which ensures that an automatic finite basis set correction is made The complete output is in the link. We see that the first three steps are indeed singlepoint energy calculations Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 270.000eV. ------------------------------------------------------------------------
3 -2.16474423E+002 2.10512829E-007 81.13
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 and 8: In both cases if [units] are not sp
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: arbitrary set of basis set paramete
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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