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()