[ase-users] how to get the pressure
陈冠宇
chende1633 at 163.com
Thu Apr 28 03:17:16 CEST 2011
hi, my scribe like this:
from ase import Atoms
from gpaw import GPAW
import numpy as np
a= Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)],
calculator=GPAW())
stress=a.get_stress()
print stress
there is a NotImplementedError ,after i run this scribe.
Traceback (most recent call last):
File "h2.py", line 10, in <module>
stress=a.get_stress()
File "/usr/local/lib/python2.6/dist-packages/ase/atoms.py", line 586, in get_stress
stress = self._calc.get_stress(self)
File "/usr/local/lib/python2.6/dist-packages/gpaw/aseinterface.py", line 78, in get_stress
raise NotImplementedError
NotImplementedError
what does it mean? what should i do to get the pressure of system?
Sincerely,
chen
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