差分

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seminar:remote 2013/11/08 12:06 seminar:remote 2013/11/08 12:09 現在
ライン 16: ライン 16:
===== sstg1側でpythonを起動 ===== ===== sstg1側でpythonを起動 =====
 +<code python>
 +sstg1:~$ python
 +Python 2.7.3 (default, Sep 26 2013, 20:03:06)
 +[GCC 4.6.3] on linux2
 +Type "help", "copyright", "credits" or "license" for more information.
 +>>> from ase import Atoms
 +>>> box1 = Atoms(cell = (4.0, 4.0, 4.0), pbc = True)
 +>>> from ase import Atom
 +>>> box1.append(Atom('C', (2.0, 2.0, 2.0)))
 +>>> box1.append(Atom('O', (3.1, 2.0, 2.0)))
 +>>> from ase.calculators.jacapo import Jacapo
 +>>> solver1 = Jacapo(nbands = 6)
 +>>> box1.set_calculator(solver1)
 +>>> solver1.calculate()
 +>>> print box1.get_total_energy()
 +-591.604035353
 +>>> exit()
 +sstg1:~$
 +</code>
 +
<code python> <code python>
sstg1:~$ python sstg1:~$ python
seminar/remote.txt · 最終更新: 2013/11/08 12:09 by kimi
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