v1=(2.0,2.5,2.5)
v2=(3.1,2.5,2.5)
a1=(5.0,0.0,0.0)
a2=(0.0,5.0,0.0)
a3=(0.0,0.0,5.0)
from ase import Atom
p1=Atom('C', v1)
p2=Atom('O', v2)
from ase import Atoms
s1=Atoms([p1,p2])
s1.set_cell([a1, a2, a3])
s1.set_pbc(True)
from ase.calculators.jacapo import Jacapo
c1=Jacapo(nbands=8)
s1.set_calculator(c1)
c1.calculate()
from ase import Atom, Atoms
box = Atoms()
a1=(5.0,0.0,0.0)
a2=(0.0,5.0,0.0)
a3=(0.0,0.0,5.0)
box.set_cell([a1, a2, a3])
box.append(Atom('C', (2.0,2.5,2.5)))
box.append(Atom('O', (3.2,2.5,2.5)))
box.set_pbc(True)
from ase.calculators.jacapo import Jacapo
calc=Jacapo()
calc.set_nbands(10)
box.set_calculator(calc)
ase3/ase3.txt · 最終更新: 2013/10/26 15:09 by kimi
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