Geometry Optimisation with CASTEP

BFGS: Final Configuration:
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Cell Contents
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x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x Si 1 0.249792 0.249792 0.250624 x
x Si 2 0.000208 0.000208 -0.000624 x
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BFGS: Final Enthalpy
= -2.14845023E+002 eV
The bonding information is revealing
Atomic Populations
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Species Ion s p d f Total Charge (e)
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Si 1 1.22 2.78 0.00 0.00 4.00 0.00
Si 2 1.22 2.78 0.00 0.00 4.00 0.00
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Bond Population Length (A)
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Si 1--Si 2 3.22 2.13974
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We can see that the bonds are sp hybridised as we might expect in Si. The bond length is 2.13974 Å. The accepted
value for the Si-Si bulk bond length is 2.332 Å. Our calculation is 8% out. More about this in a later section.
Next: The .geom file Up: Outputs Previous: Outputs
2005-04-04