[ase-users] graphite

[Jens Jørgen Mortensen]

man, 22 08 2011 kl. 14:22 +0200, skrev Torsten Hahn:
> Dear all,
> 
> is there an easy way to setup an graphite surface with ase?

I don't think there is a simple way.  This is how I do it:

from ase import Atoms
d = 1.4
a = d * 3**0.5
c2 = Atoms('C2',
           scaled_positions=[(0, 0, 0.5),
                             (1 / 3.0, 1 / 3.0, 0.5)],
           cell=[(a, 0, 0),
                 (a / 2, a * 3**0.5 / 2, 0),
                 (0, 0, 10)],
           pbc=(1, 1, 0))

from ase.visualize import view
view(c2, repeat=(4, 4, 1))

Jens Jørgen