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[<drhendry@gmail.com>]

thanks for your responses - I'll take all that onboard.  

In the mean time, the cell ended up converging nicely - it just took longer
than I expected - after 50 ion/cell moves the max force is down to 1e-5
har/bohr.

An additional question, does kptopt need to be 2 for orthorhombic CaTiO3 or 
can
the algorithm work with higher symmetry (kptopt = 1)?

Kind regards,

David.