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Choice of parameters

  In the germanium solid calculations is expressed as a Fourier expansion.

 

A total of 2554 G-vectors was originally chosen [8] for the number of 's used in the expansion of in the germanium solid. Obviously, this is too large a number for any kind of optimisation procedure and so the first simplification is to reduce the number of free parameters by forcing all the components of a star of 's to take the same value. A star of 's is a group of 's related by the point group symmetry of the lattice. This allows (gif) to be written as.

 

This reduces the number of free parameters to around 130. This is still a very large space in which to perform an accurate optimisation so it was decided to investigate the effect of reducing the number of stars in the expansion of ¸, as it was suspected that the higher order stars contained only noise. Once the minimum number of stars used to describe had been established, then this number could be used in an optimisation procedure.


Andrew Williamson
Mon May 22 14:48:37 BST 1995