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()
ab_initio/jacapo_tutorial/lesson1.txt · 最終更新: 2013/11/12 17:16 by kimi
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