[ase-users] FCC 111 - surface

[Vinícius Bertuzzo Lima]

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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