Geometry Optimisation with CASTEP

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Next: The .check file Up: Outputs Previous: The .castep file The .geom file The .geom file contains a brief record of the main results at the end of each BFGS step. Note that everything in the .geom file is in atomic units. So, for example, the end of BFGS iteration 0 would correspond to the following output in the .geom file 0 -7.93316351E+000 -7.93316351E+000
Next: Other output files Up: Outputs Previous: The .geom file The .check file This Fortran binary file is a very detailed store of all of the information gathered during a calculation. The .check file is vital for checkpointing. When a job is resubmitted after an intentional or accidental interruption the information in the .check file is used to resume the calcultion from the end of the last successfully completed BFGS step. The parameters may be changed during the interruption. The line continuation : default must be included in the .param file to specify a restart and not a fresh calculation. 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 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: BFGS: Final Configuration: ========
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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