Geometry Optimisation with CASTEP

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Next: The location of the Up: The .cell file and Previous: Constraints on the movement Atomic masses The mass of each species of ion in the calculation may be specified in the cell file. The format for the BLOCK is %BLOCK SPECIES_MASS units %ENDBLOCK SPECIES_MASS Each species is treated on a separate line. The first entry for species n is either the atomic symbol or the atomic number and the second entry is the mass, which has default units of atomic mass units. If the mass of any species is not specified then the default value of the mass will be assigned to that species. 2005-04-04
Next: External pressure that is Up: The .cell file and Previous: Atomic masses The location of the pseudopotential libraries In this BLOCK the user tells <strong>CASTEP</strong> where the pseudopotentials can be found %BLOCK SPECIES_POT %ENDBLOCK SPECIES_POT The species symbol/atomic number must be consistent <strong>with</strong> that in the IONIC_POSITIONS block and the SPECIES_MASS block. If the pseudopotential files are contained in a working directory then only the filename is specified. If the user is working on a shared machine such as a cluster in which the pseudopotentials are kept in a library for access by multiple users then the full directory path must be specified. 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: It is possible to fix the positions
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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