====== はじめてのJacapo ====== from ase import Atom, Atoms from ase.calculators.jacapo import Jacapo molecule1 = Atoms([Atom('C'), Atom('O', [1.2, 0, 0])], cell=(6, 6, 6), pbc = True) solver1 = Jacapo(nbands = 6, atoms = molecule1) print solver1.get_potential_energy()