def run(self):
return MoleculeTask.run(self, ex_atomization.keys())
'C2H4': ('C2H4', [(0.0000, 0.0000, 0.6695),
(0.0000, 0.0000, -0.6695),
(0.0000, 0.9289, 1.2321),
(0.0000, -0.9289, 1.2321),
(0.0000, 0.9289, -1.2321),
(0.0000, -0.9289, -1.2321)]),
'HCN': ('CHN', [(0.0000, 0.0000, 0.0000),
(0.0000, 0.0000, 1.0640),
(0.0000, 0.0000, -1.1560)]),
'Be2': ('Be2', [(0.0000, 0.0000, 0.0000),
(0.0000, 0.0000, 2.460)])}
c = ase.db.connect('results.db')
for name in ex_atomization.keys() + 'H Li Be B C N O F Cl P'.split():
id = c.reserve(name=name)
if id is None:
continue
if name in extra:
a = Atoms(*extra[name])
else:
a = molecule(name)
if name in bondlengths:
a.set_distance(0, 1, bondlengths[name])
a.cell = [11, 12, 13]
a.center()
a.calc = GPAW(xc='PBE', mode=PW(500), txt=name + '.txt', dtype=complex)
a.get_potential_energy()
