def set_calculators(all=False):
c = GPAW(h=.3,
convergence={
'eigenstates': 0.1,
'energy': 0.1,
'density': 0.01
},
txt=txt)
# c = EMT()
n = len(images)
if not all:
n -= 2
neb.set_calculators([c] * n)
images = [mol]
for i in range(4):
images.append(images[0].copy())
images[-1].positions[2, 1] = 2 - images[0].positions[2, 1]
neb = SingleCalculatorNEB(images)
neb.interpolate()
for image in images:
print(image[2].position)
set_calculators(True)
dyn = FIRE(neb, trajectory='mep.traj')
dyn.insert_observer(set_calculators)
print(dyn.run(fmax=8.))
mol = Cluster([Atom('H'),
Atom('H',[1,0,0]),
Atom('H',[.5,.5,.5])],
cell = [2,2,2],
pbc=True)
def set_calculators(all=False):
c=GPAW(h=.3, convergence={'eigenstates':0.1,
'energy' : 0.1,
'density' : 0.01}, txt=txt)
# c = EMT()
n = len(images)
if not all:
n -= 2
neb.set_calculators([c] * n)
images = [mol]
for i in range(4):
images.append(images[0].copy())
images[-1].positions[2, 1] = 2 - images[0].positions[2, 1]
neb = SingleCalculatorNEB(images)
neb.interpolate()
for image in images:
print(image[2].position)
set_calculators(True)
dyn = FIRE(neb, trajectory='mep.traj')
dyn.insert_observer(set_calculators)
print(dyn.run(fmax=8.))
