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# creates: diffusion-I.png, diffusion-T.png, diffusion-F.png
# creates: diffusion-barrier.png
import runpy
from ase.io import read, write
from ase.mep import NEBTools
runpy.run_path('diffusion1.py')
runpy.run_path('diffusion2.py')
runpy.run_path('diffusion4.py')
runpy.run_path('diffusion5.py')
images = read('neb.traj@-5:')
for name, a in zip('ITF', images[::2]):
cell = a.get_cell()
del a.constraints
a = a * (2, 2, 1)
a.set_cell(cell)
renderer = write(
'diffusion-%s.pov' % name,
a,
povray_settings=dict(transparent=False, display=False),
)
renderer.render()
nebtools = NEBTools(images)
assert abs(nebtools.get_barrier()[0] - 0.374) < 1e-3
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