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
|
from gpaw import GPAW
from ase import Atoms
from ase.io import Trajectory
atoms = Atoms('N2', positions=[[0, 0, -1], [0, 0, 1]])
atoms.center(vacuum=3.0)
calc = GPAW(mode='lcao', basis='dzp', txt='gpaw.txt')
atoms.calc = calc
traj = Trajectory('binding_curve.traj', 'w')
step = 0.05
nsteps = int(3 / step)
for i in range(nsteps):
d = 0.5 + i * step
atoms.positions[1, 2] = atoms.positions[0, 2] + d
atoms.center(vacuum=3.0)
e = atoms.get_potential_energy()
f = atoms.get_forces()
print('distance, energy', d, e)
print('force', f)
traj.write(atoms)
|
