On Fri, Oct 29, 2010 at 6:50 AM, P.Canepa <pc229@kent.ac.uk> wrote:

3) When  I applied the supercell approach (do you remember?) I get the cell parameter updated at the top left corner,  but not those available from the applet. Namely those extracted with the command auxiliaryinfo.models[1].notionalUnitCell.


version=12.1.17_dev

# new feature: auxiliaryInfo.models[1].infoUnitCell
#    -- 17-element array
#    -- a, b, c, alpha, beta, gamma
#    -- Va, Vb, Vc
#    -- dimension = 1 (polymer), 2 (slab), 3 (standard)
#    -- volume (Angstrom^3)

This is distinct from .notionalUnitCell, which can take several forms, depending upon how the unit cell was created and what sort of dimensionality it has. .infoUnitCell will always report the above information regardless of how the unit cell was set up. I threw volume in there just because it was calculated anyway.

Bob

 
Thanks a lot

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Pieremanuele Canepa
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