[ase-users] How to make a sqrt(3) x sqrt(3) R30 Pt(111) POSCAR using ASE

[Jens Jørgen Mortensen]

Den 06-06-2017 kl. 09:34 skrev Zeyuan Tang via ase-users:
>
> Hi Qiang Zhang
>
>
> You can create Pt111(1x1) first. Then cut Pt111(1x1) slab into √3 x √3 
> R30 Pt111 in this way
>

Maybe some of the functions described here can be used?

https://wiki.fysik.dtu.dk/ase/ase/build/surface.html?highlight=root#create-root-cuts-of-surfaces

Jens Jørgen


>
> from ase.build import fcc111, cut
> from ase.visualize import view
>
> slab = fcc111('Pt', (1, 1, 4), 3.97, 5)
>
> vector_a = [1, 1, 0]
> vector_b = [-1, 2, 0]
> vector_c = [0, 0, 1]
> new_slab = cut(slab, vector_a, vector_b, vector_c)
>
> #view(slab)
> new_slab.write('POSCAR', vasp5=True)
>
> Remember that vector_a and vector_b are based on cell_vector of slab 
> Pt111(1x1)
>
> In fact, you can cut √3 x √3 R30 Pt111 from bulk Pt once you know how 
> to write vector_a, vector_b, vector_c using bulk Pt.
>
> In my opinion, it's more easy to create Pt111(1x1) first and then do 
> the rotation.
>
>
>
> Hope this helps
> Zeyuan Tang
>
> ------------------------------------------------------------------------
> *From:* ase-users-bounces at listserv.fysik.dtu.dk 
> <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Zhang, Qiang 
> via ase-users <ase-users at listserv.fysik.dtu.dk>
> *Sent:* Monday, June 5, 2017 8:43 PM
> *To:* ase-users at listserv.fysik.dtu.dk
> *Subject:* [ase-users] How to make a sqrt(3) x sqrt(3) R30 Pt(111) 
> POSCAR using ASE
>
> Dear ASE users,
>
>
> Can ASE be used to make a sqrt(3) x sqrt(3) R30 Pt(111) POSCAR? Is so, 
> how to do that? Thanks for your time.
>
>
> Sincerely,
>
>
> Qiang Zhang
>
>
>
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