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As we have seen, the bottleneck in large Castep calculations is the
explicit S-orthonormalisation of the eigenstates. This
orthonormalisation involves the calculation and inversion of the
band-overlap matrix, operations which scale as
and
respectively, where
is the number of plane-wave basis states and
is the number of bands (eigenstates). Furthermore, when
operating in band-parallel mode the former operation is also a
communication bottleneck, as the individual eigenstates reside on
different processing elements.
Clearly it is desirable to implement an optimisation scheme which will
allow the approximate bands to be optimised without the need for an
explicit S-orthonormalisation.
Subsections
Sarfraz A Nadeem
2008-09-01