[gpaw-users] a quick question about ase..

[Ask Hjorth Larsen]

Dear Sampsa Riikonen

2012/5/28 Sampsa Riikonen <sampsa.riikonen at iki.fi>:
> Dear List,
>
> A question about the unit cell and its center in ase/gpaw.
>
> I have some molecules in a (non-periodic) box.  Then the box dimensions are:
>
> atoms.get_cell()
>
> array([[ 20.14820363,   0.        ,   0.        ],
>        [  0.        ,  18.72969093,   0.        ],
>        [  0.        ,   0.        ,  13.97714981]])
>
>
> .. so that tells the length of the cell sides.
>
> Where on earth is the info about the cell center?

The center is the geometric center, i.e. get_cell().diagonal() / 2.0 here.

Regards
Ask