Bob,
Why did you set the space group as P1 into the GULP class?
The structure you see is the initial or the final. It would be nice having
both there.
All the best, Piero
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Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail: pc...@kent.ac.uk
mobile: +44 (0) 7772-9756456
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