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- The speed of the code has been increased by up to a factor of 10
for small systems, although the asymptotic speed remains unchanged.
- The population is now analysed in terms of S, Px, Py, Pz,
Dzz etc. orbitals instead of angular momentum eigenstates.
- A new library of atomic pseudo-orbitals is included in the
distribution.
- The use of CASTEP/CETEP generated orbitals is now depreciated
due to problems when attempting to generate atomic pseudo-orbitals in
small cells. This was caused by interactions between periodic images
destroying the atomic nature of the eigenstates.
Matthew Segall
7/28/1998