root / ase / optimize / test / CO_Au111.py @ 1
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from math import sin, cos, pi |
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from ase import Atoms |
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from ase.calculators.emt import EMT |
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from ase.constraints import FixAtoms |
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from ase.optimize.test import run_test |
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from ase.lattice.surface import fcc111, add_adsorbate |
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name = 'CO_Au111'
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def get_atoms(): |
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zpos = cos(134.3/2.0*pi/180.0)*1.197 |
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xpos = sin(134.3/2.0*pi/180.0)*1.19 |
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no2 =Atoms('CO', positions=[(-xpos+1.2,0,-zpos), (-xpos+1.2,-1.1,-zpos)]) |
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# Surface slab
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slab =fcc111('Au', size=(2, 2, 4),vacuum=2*5, orthogonal = True ) |
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slab.center() |
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add_adsorbate(slab,no2,1.5,'bridge') |
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slab.set_pbc((True,True,False)) |
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#constraints
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constraint = FixAtoms(mask=[(a.tag == 4) or (a.tag == 3) or (a.tag==2) for a in slab]) |
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slab.set_constraint(constraint) |
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return slab
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def get_calculator(): |
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calc = EMT() |
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return calc
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run_test(get_atoms, get_calculator, name, steps=200)
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