[ase-users] graphite

[Ask Hjorth Larsen]

Hi

On Mon, 22 Aug 2011, Jens Jørgen Mortensen wrote:

> 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

There's actually a graphite factory:

from ase.lattice.hexagonal import Graphite
system = Graphite('C', size=(2, 2, 6),
                   latticeconstant=[1.42 * 3.0**0.5, 2.0 * 3.35])

Regards
Ask