1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
|
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)
|
