def get_coord(atoms):
surf_Au = 0
i = nl('i', atoms, {
('Au', 'Au'): 3.3,
('Au', 'Pd'): 3.3,
('Pd', 'Pd'): 3.3
})
coord = numpy.bincount(i)
index_Au = [atom.index for atom in atoms if atom.symbol == 'Au']
for i in range(len(coord)):
if i in index_Au:
if coord[i] < 10:
surf_Au += 1
return surf_Au
def get_coord(atoms):
surf_Au = 0
i = nl('i', atoms,
{('Au','Au'):3.2,
('Au','Pd'):3.2,
('Pd','Pd'):3.2
})
coord = numpy.bincount(i)
index_Au = [ atom.index for atom in atoms if atom.symbol=='Au']
Au_coord=0
for i in range(len(coord)):
if i in index_Au:
Au_coord += coord[i]
if coord[i] < 11:
surf_Au += 1
return float(Au_coord)/float(len(index_Au)),surf_Au
def find_adatom(atoms):
surf_Au = 0
i = nl('i', atoms, {
('Au', 'Au'): 3.2,
('Au', 'Pd'): 3.2,
('Pd', 'Pd'): 3.2
})
coord = numpy.bincount(i)
index_Au = [atom.index for atom in atoms if atom.symbol == 'Au']
Au_coord = 0
adatom = []
for i in range(len(coord)):
if i in index_Au:
Au_coord += coord[i]
if coord[i] < 6:
adatom.append(i)
return adatom
