def test_strain():
from math import sqrt
from ase import Atoms
from ase.constraints import StrainFilter
from ase.optimize.mdmin import MDMin
from ase.io import Trajectory
try:
from asap3 import EMT
except ImportError:
pass
else:
a = 3.6
b = a / 2
cu = Atoms('Cu', cell=[(0,b,b),(b,0,b),(b,b,0)], pbc=1) * (6, 6, 6)
cu.set_calculator(EMT())
f = StrainFilter(cu, [1, 1, 1, 0, 0, 0])
opt = MDMin(f, dt=0.01)
t = Trajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.001)
# HCP:
from ase.build import bulk
cu = bulk('Cu', 'hcp', a=a / sqrt(2))
cu.cell[1,0] -= 0.05
cu *= (6, 6, 3)
cu.set_calculator(EMT())
f = StrainFilter(cu)
opt = MDMin(f, dt=0.01)
t = Trajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.01)
def test_strain_fcc(asap3):
cu = bulk('Cu', a=a) * (6, 6, 6)
cu.calc = asap3.EMT()
f = StrainFilter(cu, [1, 1, 1, 0, 0, 0])
opt = MDMin(f, dt=0.01)
t = Trajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.001)
def test_strain_hcp(asap3):
cu = bulk('Cu', 'hcp', a=a / sqrt(2))
cu.cell[1, 0] -= 0.05
cu *= (6, 6, 3)
cu.calc = asap3.EMT()
f = StrainFilter(cu)
opt = MDMin(f, dt=0.01)
t = Trajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.01)
from ase.optimize.mdmin import MDMin
from ase.io import PickleTrajectory
try:
from asap3 import EMT
except ImportError:
pass
else:
a = 3.6
b = a / 2
cu = Atoms('Cu', cell=[(0,b,b),(b,0,b),(b,b,0)], pbc=1) * (6, 6, 6)
cu.set_calculator(EMT())
f = StrainFilter(cu, [1, 1, 1, 0, 0, 0])
opt = MDMin(f, dt=0.01)
t = PickleTrajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.001)
# HCP:
from ase.lattice.surface import hcp0001
cu = hcp0001('Cu', (1, 1, 2), a=a / sqrt(2))
cu.cell[1,0] += 0.05
cu *= (6, 6, 3)
cu.set_calculator(EMT())
f = StrainFilter(cu)
opt = MDMin(f, dt=0.01)
t = PickleTrajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.01)
from ase.optimize.mdmin import MDMin
from ase.io import PickleTrajectory
try:
from asap3 import EMT
except ImportError:
pass
else:
a = 3.6
b = a / 2
cu = Atoms('Cu', cell=[(0, b, b), (b, 0, b), (b, b, 0)], pbc=1) * (6, 6, 6)
cu.set_calculator(EMT())
f = StrainFilter(cu, [1, 1, 1, 0, 0, 0])
opt = MDMin(f, dt=0.01)
t = PickleTrajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.001)
# HCP:
from ase.lattice.surface import hcp0001
cu = hcp0001('Cu', (1, 1, 2), a=a / sqrt(2))
cu.cell[1, 0] += 0.05
cu *= (6, 6, 3)
cu.set_calculator(EMT())
f = StrainFilter(cu)
opt = MDMin(f, dt=0.01)
t = PickleTrajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.01)
