[ase-users] how to get the pressure

[andreasm at fysik.dtu.dk]

Hi,

Your missing an a.

pressure=get_isotropic_pressure()
should be
pressure=a.get_isotropic_pressure()


Best wishes
Andreas


> hi ,I have some  questions about ASE.how can i get the pressure of system
> ,such as h2.
> my scribe is following:
>
> from ase import Atoms
> from gpaw import GPAW
> a = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)],
>            calculator=GPAW())
> stress=a.get_stress()
> pressure=get_isotropic_pressure()
> print stress ,pressure
> but it does not work.
> what should i do?
> print h2.get_forces()
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