[ase-users] FCC 111 - surface

[Nonni Bergmann]

Hello Vinícius

Might I suggest you use the surface module of ASE.
https://wiki.fysik.dtu.dk/ase/ase/surface.html

best regards
Jon Bergmann

2011/9/29 Vinícius Bertuzzo Lima <vinicius.bertuzzo at gmail.com>:
> greetings
>
> I am a New User and I'm having trouble with a script: the code below:
>
> #!/usr/bin/env python
> import os
> from ase.calculators.jacapo import *
> from ase.io import write
> from ase import *
> from math import sqrt
>
> Mel='Pt'
> k=16        #kpts in (x, y, z)
> pwco=400    #planewavecutoff
> dco=450     #densitycutoff
> nb=12       #nbands
>
> h=8.0
> a0=4.0
>
> nl = [2,3,4]
> z = a0*sqrt(3)/3
> n = 2
> for n in nl:
>     print 'Camada:', n, '/', 4
>
>     fcc111 = Atoms([Atom(Mel, ((2*n % 3)/3., (n % 3)/3., -n*z/h))],
> pbc=True)
>     fcc111.set_cell([(a0*sqrt(2)/2., 0., 0.),
>                      (-a0*sqrt(2)/4., a0*sqrt(6)/4., 0.),
>                      (0.,0.,z)])
>     #scale_atoms=True)
>
>     print fcc111.get_positions()
>
> As you can see, I'm trying to create a surface 111, the problem that: I do
> not know where I am wrongto vary the number of layers.
>
> This error is a primary, I know, but could you help me? I thank
>
> Have a great day!
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