Example #1
0
def facet_setup(host,fac,c,lat,root=None):
    if fac == 111:
        if root:
            atoms = fcc111_root(host, root=root, a=lat, size=(c[0],c[1],4),
                                vacuum = 12.0)
        else:
            atoms = fcc111(host, a=lat, size=(c[0],c[1],4),
                           vacuum=12.0)
    elif fac == 100:
        atoms = fcc100(host, a=lat, size=(c[0],c[1],4),
                       vacuum=12.0)

    elif fac == 211:
        atoms = fcc211(host, a=lat, size=(c[0],c[1],4),
                       vacuum=12.0)

    return atoms
Example #2
0
def check(root):
    try:
        slab = fcc111_root("Pt", root, (1,1,1), search_zone = (10,10))
        return True
    except:
        return False
Example #3
0
from ase.lattice.surface import fcc111_root

def check(root):
    try:
        slab = fcc111_root("Pt", root, (1,1,1), search_zone = (10,10))
        return True
    except:
        return False

# First test ability to generate existing confirguations in a range
valid = []
for root in range(10):
    if check(root):
        valid.append(root)

assert valid == [1, 3, 4, 7, 9]

# Now check if it fails when supplied bad arguments
failed = False
try:
    slab = fcc111_root("H", root, (1,1,1), search_zone = (10,10))
except:
    failed = True
assert failed