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

[Zhang, Qiang]

Hi Zeyuan, Jens,


Thanks. It is very informative

________________________________
From: Jens Jørgen Mortensen <jjmo at dtu.dk>
Sent: Tuesday, June 6, 2017 4:34:59 AM
To: Zeyuan Tang; Zhang, Qiang; ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] How to make a sqrt(3) x sqrt(3) R30 Pt(111) POSCAR using ASE

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<mailto:ase-users-bounces at listserv.fysik.dtu.dk> <ase-users-bounces at listserv.fysik.dtu.dk><mailto:ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Zhang, Qiang via ase-users <ase-users at listserv.fysik.dtu.dk><mailto:ase-users at listserv.fysik.dtu.dk>
Sent: Monday, June 5, 2017 8:43 PM
To: ase-users at listserv.fysik.dtu.dk<mailto: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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