以前のリビジョンの文書です


一酸化炭素分子

d = 1.1
 
from ase import Atoms
box = Atoms(pbc = True)
box.set_cell(cell = (4, 4, 4), scale_atoms = False)
 
from ase import Atom
box.append(Atom('C', (2, 2, 2)))
box.append(Atom('O', (2 + d, 2, 2)))
 
from ase.calculators.jacapo import Jacapo
solver = Jacapo('CO.nc', nbands = 10, pw = 300, dw = 300)
 
box.set_calculator(solver)
 
print box.get_potential_energy()
$ python co_in_the_box.py 
-591.390069819
$
seminar/co_mol.1391217532.txt.gz · 最終更新: 2014/02/01 10:18 by kimi
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